(1S,2R,5S,6S,16R)-5-[tert-butyl(dimethyl)silyl]oxy-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-11,14-diene-10,13-dione

C25H36O4Si — CID 53243940

IUPAC(1S,2R,5S,6S,16R)-5-[tert-butyl(dimethyl)silyl]oxy-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-11,14-diene-10,13-dione
SMILESCC(C)(C)[Si](C)(C)O[C@H]1CC[C@@H]2[C@]1(C)CCC1C(=O)C3=CC(=O)C=C[C@]34CC[C@@]12O4
InChIInChI=1S/C25H36O4Si/c1-22(2,3)30(5,6)28-20-8-7-19-23(20,4)11-10-17-21(27)18-15-16(26)9-12-24(18)13-14-25(17,19)29-24/h9,12,15,17,19-20H,7-8,10-11,13-14H2,1-6H3/t17?,19-,20+,23+,24+,25-/m1/s1
InChIKeyTVEDCIQLZCPAQX-ZZZMNXSXSA-N
MW428.65 g/mol
LogP5.14
Rot. Bonds2

About (1S,2R,5S,6S,16R)-5-[tert-butyl(dimethyl)silyl]oxy-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-11,14-diene-10,13-dione

(1S,2R,5S,6S,16R)-5-[tert-butyl(dimethyl)silyl]oxy-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-11,14-diene-10,13-dione (PubChem CID 53243940) has the molecular formula C25H36O4Si and a molecular weight of 428.65 g/mol. Its IUPAC name is (1S,2R,5S,6S,16R)-5-[tert-butyl(dimethyl)silyl]oxy-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-11,14-diene-10,13-dione.

Molecular Properties

Compound Name(1S,2R,5S,6S,16R)-5-[tert-butyl(dimethyl)silyl]oxy-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-11,14-diene-10,13-dione
PubChem CID53243940
Molecular FormulaC25H36O4Si
Molecular Weight428.65 g/mol
Exact Mass428.24
IUPAC Name(1S,2R,5S,6S,16R)-5-[tert-butyl(dimethyl)silyl]oxy-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-11,14-diene-10,13-dione
SMILESCC(C)(C)[Si](C)(C)O[C@H]1CC[C@@H]2[C@]1(C)CCC1C(=O)C3=CC(=O)C=C[C@]34CC[C@@]12O4
InChIInChI=1S/C25H36O4Si/c1-22(2,3)30(5,6)28-20-8-7-19-23(20,4)11-10-17-21(27)18-15-16(26)9-12-24(18)13-14-25(17,19)29-24/h9,12,15,17,19-20H,7-8,10-11,13-14H2,1-6H3/t17?,19-,20+,23+,24+,25-/m1/s1
InChIKeyTVEDCIQLZCPAQX-ZZZMNXSXSA-N
XLogP5.14
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.65
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1S,3aR,4R,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-4-ethenyl-4,7a-dimethyl-1,2,3,3a,6,7-hexahydroinden-5-one
CID 58379387
(1S,3aR,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 11369575
(1aR,3aS,5S,7aS,7bS)-5-[tert-butyl(dimethyl)silyl]oxy-1a,4,4,7a-tetramethyl-2,3,3a,5,6,7-hexahydronaphtho[1,2-b]oxirene-7b-carbaldehyde
CID 11485418
(1R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-1,5-dimethyl-8-oxabicyclo[3.2.1]octan-6-one
CID 10755508
(1S,2R,3R,5R,11S,12S,15S,16S)-15-[tert-butyl(dimethyl)silyl]oxy-2,16-dimethyl-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadec-7-en-6-one
CID 23256524
[(1S,8S,9S,10R,13S,14S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-1-yl] methanesulfonate
CID 11569548
(8R,9S,10R,13S,14S,17R)-17-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-1-pent-4-enyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 22865897
1'-[tert-butyl(dimethyl)silyl]oxyspiro[1,3-dithiane-2,4'-2,3,3a,5,5a,6-hexahydro-1H-cyclopenta[i]indene]-7'-one
CID 117070022
tert-butyl-dimethyl-[[(1S,2R,5S)-1-methyl-6-oxabicyclo[3.1.0]hexan-2-yl]oxy]silane
CID 102406518
(3S,3aS,5aR,6S,9aR,9bR)-3-[tert-butyl(dimethyl)silyl]oxy-6-(hydroxymethyl)-3a,6-dimethyl-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-7-one
CID 99738434
(5S,10S,13S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-3,10,13-trimethyl-1,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-2-one
CID 91749067
(3R,4S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-3,4-dihydroxy-1-oxaspiro[4.4]nonan-2-one
CID 117070993

Frequently Asked Questions

What is the IUPAC name of (1S,2R,5S,6S,16R)-5-[tert-butyl(dimethyl)silyl]oxy-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-11,14-diene-10,13-dione?
The IUPAC name of (1S,2R,5S,6S,16R)-5-[tert-butyl(dimethyl)silyl]oxy-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-11,14-diene-10,13-dione (CID 53243940) is (1S,2R,5S,6S,16R)-5-[tert-butyl(dimethyl)silyl]oxy-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-11,14-diene-10,13-dione.
What is the SMILES notation for (1S,2R,5S,6S,16R)-5-[tert-butyl(dimethyl)silyl]oxy-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-11,14-diene-10,13-dione?
The canonical SMILES for (1S,2R,5S,6S,16R)-5-[tert-butyl(dimethyl)silyl]oxy-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-11,14-diene-10,13-dione is CC(C)(C)[Si](C)(C)O[C@H]1CC[C@@H]2[C@]1(C)CCC1C(=O)C3=CC(=O)C=C[C@]34CC[C@@]12O4.
What is the InChIKey of (1S,2R,5S,6S,16R)-5-[tert-butyl(dimethyl)silyl]oxy-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-11,14-diene-10,13-dione?
The InChIKey is TVEDCIQLZCPAQX-ZZZMNXSXSA-N. The full InChI is InChI=1S/C25H36O4Si/c1-22(2,3)30(5,6)28-20-8-7-19-23(20,4)11-10-17-21(27)18-15-16(26)9-12-24(18)13-14-25(17,19)29-24/h9,12,15,17,19-20H,7-8,10-11,13-14H2,1-6H3/t17?,19-,20+,23+,24+,25-/m1/s1.
What are the key properties of (1S,2R,5S,6S,16R)-5-[tert-butyl(dimethyl)silyl]oxy-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-11,14-diene-10,13-dione?
(1S,2R,5S,6S,16R)-5-[tert-butyl(dimethyl)silyl]oxy-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-11,14-diene-10,13-dione has a molecular weight of 428.65 g/mol, XLogP of 5.14, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5S,6S,16R)-5-[tert-butyl(dimethyl)silyl]oxy-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-11,14-diene-10,13-dione is sourced from PubChem (CID 53243940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).