[(2R,3S,5R)-5-[1-[tert-butyl(dimethyl)silyl]oxycyclopropyl]-5-ethyl-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-4-phenylmethoxyoxolan-3-yl] methanesulfonate;(2R,4R,6S)-4-ethyl-4-(1-hydroxycyclopropyl)-11-methyl-5-phenylmethoxy-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-10-one;1-[(1R,3R,4S)-1-ethyl-7-phenylmethoxyspiro[2,5-dioxabicyclo[2.2.1]heptane-6,1'-cyclopropane]-3-yl]-5-methylpyrimidine-2,4-dione

C70H90N6O18SSi — CID 158234081

About [(2R,3S,5R)-5-[1-[tert-butyl(dimethyl)silyl]oxycyclopropyl]-5-ethyl-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-4-phenylmethoxyoxolan-3-yl] methanesulfonate;(2R,4R,6S)-4-ethyl-4-(1-hydroxycyclopropyl)-11-methyl-5-phenylmethoxy-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-10-one;1-[(1R,3R,4S)-1-ethyl-7-phenylmethoxyspiro[2,5-dioxabicyclo[2.2.1]heptane-6,1'-cyclopropane]-3-yl]-5-methylpyrimidine-2,4-dione

[(2R,3S,5R)-5-[1-[tert-butyl(dimethyl)silyl]oxycyclopropyl]-5-ethyl-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-4-phenylmethoxyoxolan-3-yl] methanesulfonate;(2R,4R,6S)-4-ethyl-4-(1-hydroxycyclopropyl)-11-methyl-5-phenylmethoxy-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-10-one;1-[(1R,3R,4S)-1-ethyl-7-phenylmethoxyspiro[2,5-dioxabicyclo[2.2.1]heptane-6,1'-cyclopropane]-3-yl]-5-methylpyrimidine-2,4-dione (PubChem CID 158234081) has the molecular formula C70H90N6O18SSi and a molecular weight of 1363.67 g/mol. Its IUPAC name is [(2R,3S,5R)-5-[1-[tert-butyl(dimethyl)silyl]oxycyclopropyl]-5-ethyl-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-4-phenylmethoxyoxolan-3-yl] methanesulfonate;(2R,4R,6S)-4-ethyl-4-(1-hydroxycyclopropyl)-11-methyl-5-phenylmethoxy-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-10-one;1-[(1R,3R,4S)-1-ethyl-7-phenylmethoxyspiro[2,5-dioxabicyclo[2.2.1]heptane-6,1'-cyclopropane]-3-yl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

• Compound Name: [(2R,3S,5R)-5-[1-[tert-butyl(dimethyl)silyl]oxycyclopropyl]-5-ethyl-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-4-phenylmethoxyoxolan-3-yl] methanesulfonate;(2R,4R,6S)-4-ethyl-4-(1-hydroxycyclopropyl)-11-methyl-5-phenylmethoxy-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-10-one;1-[(1R,3R,4S)-1-ethyl-7-phenylmethoxyspiro[2,5-dioxabicyclo[2.2.1]heptane-6,1'-cyclopropane]-3-yl]-5-methylpyrimidine-2,4-dione
• PubChem CID: 158234081
• Molecular Formula: C70H90N6O18SSi
• Molecular Weight: 1363.67 g/mol
• Exact Mass: 1362.58
• IUPAC Name: [(2R,3S,5R)-5-[1-[tert-butyl(dimethyl)silyl]oxycyclopropyl]-5-ethyl-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-4-phenylmethoxyoxolan-3-yl] methanesulfonate;(2R,4R,6S)-4-ethyl-4-(1-hydroxycyclopropyl)-11-methyl-5-phenylmethoxy-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-10-one;1-[(1R,3R,4S)-1-ethyl-7-phenylmethoxyspiro[2,5-dioxabicyclo[2.2.1]heptane-6,1'-cyclopropane]-3-yl]-5-methylpyrimidine-2,4-dione
• SMILES: CC[C@@]1(C2(O)CC2)O[C@@H]2[C@@H](Oc3nc(=O)c(C)cn32)C1OCc1ccccc1.CC[C@@]1(C2(O[Si](C)(C)C(C)(C)C)CC2)O[C@@H](n2cc(C)c(=O)[nH]c2=O)[C@@H](OS(C)(=O)=O)C1OCc1ccccc1.CC[C@]12O[C@@H](n3cc(C)c(=O)[nH]c3=O)[C@@H](OC13CC3)C2OCc1ccccc1
• InChI: InChI=1S/C28H42N2O8SSi.2C21H24N2O5/c1-9-28(27(15-16-27)38-40(7,8)26(3,4)5)22(35-18-20-13-11-10-12-14-20)21(37-39(6,33)34)24(36-28)30-17-19(2)23(31)29-25(30)32;1-3-21(20(25)9-10-20)16(26-12-14-7-5-4-6-8-14)15-18(28-21)23-11-13(2)17(24)22-19(23)27-15;1-3-21-16(26-12-14-7-5-4-6-8-14)15(27-20(21)9-10-20)18(28-21)23-11-13(2)17(24)22-19(23)25/h10-14,17,21-22,24H,9,15-16,18H2,1-8H3,(H,29,31,32);4-8,11,15-16,18,25H,3,9-10,12H2,1-2H3;4-8,11,15-16,18H,3,9-10,12H2,1-2H3,(H,22,24,25)/t21-,22?,24+,28+;2*15-,16?,18+,21+/m000/s1
• InChIKey: GESZTZAENJYIHN-JJGFWJSKSA-N
• XLogP: 8.15
• TPSA: 291.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 22
• Rotatable Bonds: 20
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1363.67
LogP ≤ 5	8.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-5-[1-[tert-butyl(dimethyl)silyl]oxycyclopropyl]-5-ethyl-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-4-phenylmethoxyoxolan-3-yl] methanesulfonate;(2R,4R,6S)-4-ethyl-4-(1-hydroxycyclopropyl)-11-methyl-5-phenylmethoxy-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-10-one;1-[(1R,3R,4S)-1-ethyl-7-phenylmethoxyspiro[2,5-dioxabicyclo[2.2.1]heptane-6,1'-cyclopropane]-3-yl]-5-methylpyrimidine-2,4-dione?

The IUPAC name of [(2R,3S,5R)-5-[1-[tert-butyl(dimethyl)silyl]oxycyclopropyl]-5-ethyl-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-4-phenylmethoxyoxolan-3-yl] methanesulfonate;(2R,4R,6S)-4-ethyl-4-(1-hydroxycyclopropyl)-11-methyl-5-phenylmethoxy-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-10-one;1-[(1R,3R,4S)-1-ethyl-7-phenylmethoxyspiro[2,5-dioxabicyclo[2.2.1]heptane-6,1'-cyclopropane]-3-yl]-5-methylpyrimidine-2,4-dione (CID 158234081) is [(2R,3S,5R)-5-[1-[tert-butyl(dimethyl)silyl]oxycyclopropyl]-5-ethyl-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-4-phenylmethoxyoxolan-3-yl] methanesulfonate;(2R,4R,6S)-4-ethyl-4-(1-hydroxycyclopropyl)-11-methyl-5-phenylmethoxy-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-10-one;1-[(1R,3R,4S)-1-ethyl-7-phenylmethoxyspiro[2,5-dioxabicyclo[2.2.1]heptane-6,1'-cyclopropane]-3-yl]-5-methylpyrimidine-2,4-dione.

What is the SMILES notation for [(2R,3S,5R)-5-[1-[tert-butyl(dimethyl)silyl]oxycyclopropyl]-5-ethyl-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-4-phenylmethoxyoxolan-3-yl] methanesulfonate;(2R,4R,6S)-4-ethyl-4-(1-hydroxycyclopropyl)-11-methyl-5-phenylmethoxy-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-10-one;1-[(1R,3R,4S)-1-ethyl-7-phenylmethoxyspiro[2,5-dioxabicyclo[2.2.1]heptane-6,1'-cyclopropane]-3-yl]-5-methylpyrimidine-2,4-dione?

The canonical SMILES for [(2R,3S,5R)-5-[1-[tert-butyl(dimethyl)silyl]oxycyclopropyl]-5-ethyl-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-4-phenylmethoxyoxolan-3-yl] methanesulfonate;(2R,4R,6S)-4-ethyl-4-(1-hydroxycyclopropyl)-11-methyl-5-phenylmethoxy-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-10-one;1-[(1R,3R,4S)-1-ethyl-7-phenylmethoxyspiro[2,5-dioxabicyclo[2.2.1]heptane-6,1'-cyclopropane]-3-yl]-5-methylpyrimidine-2,4-dione is CC[C@@]1(C2(O)CC2)O[C@@H]2[C@@H](Oc3nc(=O)c(C)cn32)C1OCc1ccccc1.CC[C@@]1(C2(O[Si](C)(C)C(C)(C)C)CC2)O[C@@H](n2cc(C)c(=O)[nH]c2=O)[C@@H](OS(C)(=O)=O)C1OCc1ccccc1.CC[C@]12O[C@@H](n3cc(C)c(=O)[nH]c3=O)[C@@H](OC13CC3)C2OCc1ccccc1.

What is the InChIKey of [(2R,3S,5R)-5-[1-[tert-butyl(dimethyl)silyl]oxycyclopropyl]-5-ethyl-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-4-phenylmethoxyoxolan-3-yl] methanesulfonate;(2R,4R,6S)-4-ethyl-4-(1-hydroxycyclopropyl)-11-methyl-5-phenylmethoxy-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-10-one;1-[(1R,3R,4S)-1-ethyl-7-phenylmethoxyspiro[2,5-dioxabicyclo[2.2.1]heptane-6,1'-cyclopropane]-3-yl]-5-methylpyrimidine-2,4-dione?

The InChIKey is GESZTZAENJYIHN-JJGFWJSKSA-N. The full InChI is InChI=1S/C28H42N2O8SSi.2C21H24N2O5/c1-9-28(27(15-16-27)38-40(7,8)26(3,4)5)22(35-18-20-13-11-10-12-14-20)21(37-39(6,33)34)24(36-28)30-17-19(2)23(31)29-25(30)32;1-3-21(20(25)9-10-20)16(26-12-14-7-5-4-6-8-14)15-18(28-21)23-11-13(2)17(24)22-19(23)27-15;1-3-21-16(26-12-14-7-5-4-6-8-14)15(27-20(21)9-10-20)18(28-21)23-11-13(2)17(24)22-19(23)25/h10-14,17,21-22,24H,9,15-16,18H2,1-8H3,(H,29,31,32);4-8,11,15-16,18,25H,3,9-10,12H2,1-2H3;4-8,11,15-16,18H,3,9-10,12H2,1-2H3,(H,22,24,25)/t21-,22?,24+,28+;2*15-,16?,18+,21+/m000/s1.

What are the key properties of [(2R,3S,5R)-5-[1-[tert-butyl(dimethyl)silyl]oxycyclopropyl]-5-ethyl-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-4-phenylmethoxyoxolan-3-yl] methanesulfonate;(2R,4R,6S)-4-ethyl-4-(1-hydroxycyclopropyl)-11-methyl-5-phenylmethoxy-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-10-one;1-[(1R,3R,4S)-1-ethyl-7-phenylmethoxyspiro[2,5-dioxabicyclo[2.2.1]heptane-6,1'-cyclopropane]-3-yl]-5-methylpyrimidine-2,4-dione?

[(2R,3S,5R)-5-[1-[tert-butyl(dimethyl)silyl]oxycyclopropyl]-5-ethyl-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-4-phenylmethoxyoxolan-3-yl] methanesulfonate;(2R,4R,6S)-4-ethyl-4-(1-hydroxycyclopropyl)-11-methyl-5-phenylmethoxy-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-10-one;1-[(1R,3R,4S)-1-ethyl-7-phenylmethoxyspiro[2,5-dioxabicyclo[2.2.1]heptane-6,1'-cyclopropane]-3-yl]-5-methylpyrimidine-2,4-dione has a molecular weight of 1363.67 g/mol, XLogP of 8.15, 20 rotatable bonds, 3 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,5R)-5-[1-[tert-butyl(dimethyl)silyl]oxycyclopropyl]-5-ethyl-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-4-phenylmethoxyoxolan-3-yl] methanesulfonate;(2R,4R,6S)-4-ethyl-4-(1-hydroxycyclopropyl)-11-methyl-5-phenylmethoxy-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-10-one;1-[(1R,3R,4S)-1-ethyl-7-phenylmethoxyspiro[2,5-dioxabicyclo[2.2.1]heptane-6,1'-cyclopropane]-3-yl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 158234081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).