ethyl (3R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-2-oxo-5-[(1R,2S,4S,5S,6S,7S)-3-oxo-5-prop-1-en-2-yl-4-tricyclo[5.2.1.02,6]dec-8-enyl]cyclopentane-1-carboxylate

C28H42O5Si — CID 135010499

IUPACethyl (3R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-2-oxo-5-[(1R,2S,4S,5S,6S,7S)-3-oxo-5-prop-1-en-2-yl-4-tricyclo[5.2.1.02,6]dec-8-enyl]cyclopentane-1-carboxylate
SMILESC=C(C)[C@@H]1[C@@H]([C@@H]2C(C(=O)OCC)C(=O)[C@H](C)[C@H]2O[Si](C)(C)C(C)(C)C)C(=O)[C@@H]2[C@H]1[C@@H]1C=C[C@H]2C1
InChIInChI=1S/C28H42O5Si/c1-10-32-27(31)23-22(26(15(4)24(23)29)33-34(8,9)28(5,6)7)21-18(14(2)3)19-16-11-12-17(13-16)20(19)25(21)30/h11-12,15-23,26H,2,10,13H2,1,3-9H3/t15-,16+,17-,18-,19-,20-,21-,22+,23?,26+/m0/s1
InChIKeyMFMCVSRDAHRBBY-QWSFLKDOSA-N
MW486.73 g/mol
LogP5.22
Rot. Bonds6

About ethyl (3R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-2-oxo-5-[(1R,2S,4S,5S,6S,7S)-3-oxo-5-prop-1-en-2-yl-4-tricyclo[5.2.1.02,6]dec-8-enyl]cyclopentane-1-carboxylate

ethyl (3R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-2-oxo-5-[(1R,2S,4S,5S,6S,7S)-3-oxo-5-prop-1-en-2-yl-4-tricyclo[5.2.1.02,6]dec-8-enyl]cyclopentane-1-carboxylate (PubChem CID 135010499) has the molecular formula C28H42O5Si and a molecular weight of 486.73 g/mol. Its IUPAC name is ethyl (3R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-2-oxo-5-[(1R,2S,4S,5S,6S,7S)-3-oxo-5-prop-1-en-2-yl-4-tricyclo[5.2.1.02,6]dec-8-enyl]cyclopentane-1-carboxylate.

Molecular Properties

Compound Nameethyl (3R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-2-oxo-5-[(1R,2S,4S,5S,6S,7S)-3-oxo-5-prop-1-en-2-yl-4-tricyclo[5.2.1.02,6]dec-8-enyl]cyclopentane-1-carboxylate
PubChem CID135010499
Molecular FormulaC28H42O5Si
Molecular Weight486.73 g/mol
Exact Mass486.28
IUPAC Nameethyl (3R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-2-oxo-5-[(1R,2S,4S,5S,6S,7S)-3-oxo-5-prop-1-en-2-yl-4-tricyclo[5.2.1.02,6]dec-8-enyl]cyclopentane-1-carboxylate
SMILESC=C(C)[C@@H]1[C@@H]([C@@H]2C(C(=O)OCC)C(=O)[C@H](C)[C@H]2O[Si](C)(C)C(C)(C)C)C(=O)[C@@H]2[C@H]1[C@@H]1C=C[C@H]2C1
InChIInChI=1S/C28H42O5Si/c1-10-32-27(31)23-22(26(15(4)24(23)29)33-34(8,9)28(5,6)7)21-18(14(2)3)19-16-11-12-17(13-16)20(19)25(21)30/h11-12,15-23,26H,2,10,13H2,1,3-9H3/t15-,16+,17-,18-,19-,20-,21-,22+,23?,26+/m0/s1
InChIKeyMFMCVSRDAHRBBY-QWSFLKDOSA-N
XLogP5.22
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.73
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze ethyl (3R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-2-oxo-5-[(1R,2S,4S,5S,6S,7S)-3-oxo-5-prop-1-en-2-yl-4-tricyclo[5.2.1.02,6]dec-8-enyl]cyclopentane-1-carboxylate with MolForge

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Related Compounds

(1S,2R,5S,7R,9R,10S,12R,14R,15S,19S)-7,15-bis[[tert-butyl(dimethyl)silyl]oxy]-19-ethyl-14-methyl-20-oxatetracyclo[10.10.0.02,10.05,9]docos-3-ene-13,21-dione
CID 10349098
(1S,2R,5S,7R,9R,10S,12S,14R,15S,19S)-7,15-bis[[tert-butyl(dimethyl)silyl]oxy]-19-ethyl-14-methyl-20-oxatetracyclo[10.10.0.02,10.05,9]docos-3-ene-13,21-dione
CID 10394277
(1S,2R,5S,7R,9R,10S,12S,14R,15S,19S)-7,15-bis[[tert-butyl(dimethyl)silyl]oxy]-22,22-dideuterio-19-ethyl-14-methyl-20-oxatetracyclo[10.10.0.02,10.05,9]docos-3-ene-13,21-dione
CID 10054840
(1S,2R,5S,7R,9R,10S,12R,14R,15S,19S)-7,15-bis[[tert-butyl(dimethyl)silyl]oxy]-12,22,22-trideuterio-19-ethyl-14-methyl-20-oxatetracyclo[10.10.0.02,10.05,9]docos-3-ene-13,21-dione
CID 10100604
(1S,2R,5S,7R,9R,10S,12S,14R,15R,19S)-7,15-bis[[tert-butyl(dimethyl)silyl]oxy]-22,22-dideuterio-19-ethyl-14-methyl-20-oxatetracyclo[10.10.0.02,10.05,9]docos-3-ene-13,21-dione
CID 15966224
(1S,2R,5S,7R,9R,10S,12R,14R,15R,19S)-7,15-bis[[tert-butyl(dimethyl)silyl]oxy]-12,22,22-trideuterio-19-ethyl-14-methyl-20-oxatetracyclo[10.10.0.02,10.05,9]docos-3-ene-13,21-dione
CID 15966507
(1S,2R,5S,7R,9R,10S,12R,14R,15R,19S)-7,15-bis[[tert-butyl(dimethyl)silyl]oxy]-19-ethyl-14-methyl-20-oxatetracyclo[10.10.0.02,10.05,9]docos-3-ene-13,21-dione
CID 15967305
(1S,2R,5S,7R,9R,10S,12S,14R,15R,19S)-7,15-bis[[tert-butyl(dimethyl)silyl]oxy]-19-ethyl-14-methyl-20-oxatetracyclo[10.10.0.02,10.05,9]docos-3-ene-13,21-dione
CID 15967566
(1S,2R,5S,7R,9R,10S,12S,14S,15R,19R)-7,15-bis[[tert-butyl(dimethyl)silyl]oxy]-22,22-dideuterio-19-ethyl-14-methyl-20-oxatetracyclo[10.10.0.02,10.05,9]docos-3-ene-13,21-dione
CID 17999765
(1S,2R,5S,7R,9R,10S,12R,14S,15R,19R)-7,15-bis[[tert-butyl(dimethyl)silyl]oxy]-12,22,22-trideuterio-19-ethyl-14-methyl-20-oxatetracyclo[10.10.0.02,10.05,9]docos-3-ene-13,21-dione
CID 17999768
(2S,3aS,5aR,5bS,9S,13S,14R,16aS,16bS)-2,13-bis{[tert-butyl(dimethyl)silyl]oxy}-9-ethyl-14-methyl-2,3,3a,5a,5b,6,9,10,11,12,13,14,15a,16,16a,16b-hexadecahydro-1H-as-indaceno[3,2-d]oxacyclododecine-7,15-dione
CID 117070742
(1S,2R,5S,7R,9R,10S,12R,14S,15S,19R)-7,15-bis[[tert-butyl(dimethyl)silyl]oxy]-19-ethyl-14-methyl-20-oxatetracyclo[10.10.0.02,10.05,9]docos-3-ene-13,21-dione
CID 135746282

Frequently Asked Questions

What is the IUPAC name of ethyl (3R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-2-oxo-5-[(1R,2S,4S,5S,6S,7S)-3-oxo-5-prop-1-en-2-yl-4-tricyclo[5.2.1.02,6]dec-8-enyl]cyclopentane-1-carboxylate?
The IUPAC name of ethyl (3R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-2-oxo-5-[(1R,2S,4S,5S,6S,7S)-3-oxo-5-prop-1-en-2-yl-4-tricyclo[5.2.1.02,6]dec-8-enyl]cyclopentane-1-carboxylate (CID 135010499) is ethyl (3R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-2-oxo-5-[(1R,2S,4S,5S,6S,7S)-3-oxo-5-prop-1-en-2-yl-4-tricyclo[5.2.1.02,6]dec-8-enyl]cyclopentane-1-carboxylate.
What is the SMILES notation for ethyl (3R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-2-oxo-5-[(1R,2S,4S,5S,6S,7S)-3-oxo-5-prop-1-en-2-yl-4-tricyclo[5.2.1.02,6]dec-8-enyl]cyclopentane-1-carboxylate?
The canonical SMILES for ethyl (3R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-2-oxo-5-[(1R,2S,4S,5S,6S,7S)-3-oxo-5-prop-1-en-2-yl-4-tricyclo[5.2.1.02,6]dec-8-enyl]cyclopentane-1-carboxylate is C=C(C)[C@@H]1[C@@H]([C@@H]2C(C(=O)OCC)C(=O)[C@H](C)[C@H]2O[Si](C)(C)C(C)(C)C)C(=O)[C@@H]2[C@H]1[C@@H]1C=C[C@H]2C1.
What is the InChIKey of ethyl (3R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-2-oxo-5-[(1R,2S,4S,5S,6S,7S)-3-oxo-5-prop-1-en-2-yl-4-tricyclo[5.2.1.02,6]dec-8-enyl]cyclopentane-1-carboxylate?
The InChIKey is MFMCVSRDAHRBBY-QWSFLKDOSA-N. The full InChI is InChI=1S/C28H42O5Si/c1-10-32-27(31)23-22(26(15(4)24(23)29)33-34(8,9)28(5,6)7)21-18(14(2)3)19-16-11-12-17(13-16)20(19)25(21)30/h11-12,15-23,26H,2,10,13H2,1,3-9H3/t15-,16+,17-,18-,19-,20-,21-,22+,23?,26+/m0/s1.
What are the key properties of ethyl (3R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-2-oxo-5-[(1R,2S,4S,5S,6S,7S)-3-oxo-5-prop-1-en-2-yl-4-tricyclo[5.2.1.02,6]dec-8-enyl]cyclopentane-1-carboxylate?
ethyl (3R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-2-oxo-5-[(1R,2S,4S,5S,6S,7S)-3-oxo-5-prop-1-en-2-yl-4-tricyclo[5.2.1.02,6]dec-8-enyl]cyclopentane-1-carboxylate has a molecular weight of 486.73 g/mol, XLogP of 5.22, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-2-oxo-5-[(1R,2S,4S,5S,6S,7S)-3-oxo-5-prop-1-en-2-yl-4-tricyclo[5.2.1.02,6]dec-8-enyl]cyclopentane-1-carboxylate is sourced from PubChem (CID 135010499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).