(3S,3aS,6R)-3-[tert-butyl(dimethyl)silyl]oxy-3a,6-dimethyl-6-[(E)-3-oxo(2,3,4-13C3)but-1-enyl]-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-7-one

C25H42O3Si — CID 101078499

IUPAC(3S,3aS,6R)-3-[tert-butyl(dimethyl)silyl]oxy-3a,6-dimethyl-6-[(E)-3-oxo(2,3,4-13C3)but-1-enyl]-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-7-one
SMILESCC(C)(C)[Si](C)(C)O[C@H]1CCC2C3CCC(=O)[C@](C)(/C=[13CH]/[13C]([13CH3])=O)C3CC[C@@]21C
InChIInChI=1S/C25H42O3Si/c1-17(26)13-15-24(5)20-14-16-25(6)19(18(20)9-11-21(24)27)10-12-22(25)28-29(7,8)23(2,3)4/h13,15,18-20,22H,9-12,14,16H2,1-8H3/b15-13+/t18?,19?,20?,22-,24+,25-/m0/s1/i1+1,13+1,17+1
InChIKeyXGKYKCIHWGFEKX-OIXDLOSPSA-N
MW421.67 g/mol
LogP6.33
Rot. Bonds4

About (3S,3aS,6R)-3-[tert-butyl(dimethyl)silyl]oxy-3a,6-dimethyl-6-[(E)-3-oxo(2,3,4-13C3)but-1-enyl]-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-7-one

(3S,3aS,6R)-3-[tert-butyl(dimethyl)silyl]oxy-3a,6-dimethyl-6-[(E)-3-oxo(2,3,4-13C3)but-1-enyl]-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-7-one (PubChem CID 101078499) has the molecular formula C25H42O3Si and a molecular weight of 421.67 g/mol. Its IUPAC name is (3S,3aS,6R)-3-[tert-butyl(dimethyl)silyl]oxy-3a,6-dimethyl-6-[(E)-3-oxo(2,3,4-13C3)but-1-enyl]-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-7-one.

Molecular Properties

Compound Name(3S,3aS,6R)-3-[tert-butyl(dimethyl)silyl]oxy-3a,6-dimethyl-6-[(E)-3-oxo(2,3,4-13C3)but-1-enyl]-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-7-one
PubChem CID101078499
Molecular FormulaC25H42O3Si
Molecular Weight421.67 g/mol
Exact Mass421.30
IUPAC Name(3S,3aS,6R)-3-[tert-butyl(dimethyl)silyl]oxy-3a,6-dimethyl-6-[(E)-3-oxo(2,3,4-13C3)but-1-enyl]-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-7-one
SMILESCC(C)(C)[Si](C)(C)O[C@H]1CCC2C3CCC(=O)[C@](C)(/C=[13CH]/[13C]([13CH3])=O)C3CC[C@@]21C
InChIInChI=1S/C25H42O3Si/c1-17(26)13-15-24(5)20-14-16-25(6)19(18(20)9-11-21(24)27)10-12-22(25)28-29(7,8)23(2,3)4/h13,15,18-20,22H,9-12,14,16H2,1-8H3/b15-13+/t18?,19?,20?,22-,24+,25-/m0/s1/i1+1,13+1,17+1
InChIKeyXGKYKCIHWGFEKX-OIXDLOSPSA-N
XLogP6.33
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.67
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (3S,3aS,6R)-3-[tert-butyl(dimethyl)silyl]oxy-3a,6-dimethyl-6-[(E)-3-oxo(2,3,4-13C3)but-1-enyl]-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-7-one with MolForge

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Related Compounds

(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
(3S,3aS,5aS,6R,9aS,9bS)-3-[tert-butyl(dimethyl)silyl]oxy-3a-methyl-6-(113C)methyl-6-[2-(2-(113C)methyl-(213C)1,3-dioxolan-2-yl)(1,2-13C2)ethyl]-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-7-one
CID 10050420
(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
(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
1-[(13S,17S)-3,17-bis[[tert-butyl(dimethyl)silyl]oxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-2-yl]ethanone
CID 10030264
(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
(3S,5R,8S,9R,10R,13R,14R,17R)-17-[tert-butyl(dimethyl)silyl]oxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol;(3R,5R,8S,9R,10R,13R,14R,17R)-17-[tert-butyl(dimethyl)silyl]oxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 161385865
(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,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
tert-butyl-[[(5R,8R,9S,10S,13S,14S)-10,13-dimethyl-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]-dimethylsilane
CID 139603690
(3R,8R,9S,10S,13S,14S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-3-prop-2-enyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 10671067
(3S,3aS,5aS,6S,9aS,9bS)-6-(hydroxymethyl)-3a,6-dimethyl-3-[(2-methylpropan-2-yl)oxy]-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-7-one
CID 15098348

Frequently Asked Questions

What is the IUPAC name of (3S,3aS,6R)-3-[tert-butyl(dimethyl)silyl]oxy-3a,6-dimethyl-6-[(E)-3-oxo(2,3,4-13C3)but-1-enyl]-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-7-one?
The IUPAC name of (3S,3aS,6R)-3-[tert-butyl(dimethyl)silyl]oxy-3a,6-dimethyl-6-[(E)-3-oxo(2,3,4-13C3)but-1-enyl]-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-7-one (CID 101078499) is (3S,3aS,6R)-3-[tert-butyl(dimethyl)silyl]oxy-3a,6-dimethyl-6-[(E)-3-oxo(2,3,4-13C3)but-1-enyl]-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-7-one.
What is the SMILES notation for (3S,3aS,6R)-3-[tert-butyl(dimethyl)silyl]oxy-3a,6-dimethyl-6-[(E)-3-oxo(2,3,4-13C3)but-1-enyl]-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-7-one?
The canonical SMILES for (3S,3aS,6R)-3-[tert-butyl(dimethyl)silyl]oxy-3a,6-dimethyl-6-[(E)-3-oxo(2,3,4-13C3)but-1-enyl]-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-7-one is CC(C)(C)[Si](C)(C)O[C@H]1CCC2C3CCC(=O)[C@](C)(/C=[13CH]/[13C]([13CH3])=O)C3CC[C@@]21C.
What is the InChIKey of (3S,3aS,6R)-3-[tert-butyl(dimethyl)silyl]oxy-3a,6-dimethyl-6-[(E)-3-oxo(2,3,4-13C3)but-1-enyl]-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-7-one?
The InChIKey is XGKYKCIHWGFEKX-OIXDLOSPSA-N. The full InChI is InChI=1S/C25H42O3Si/c1-17(26)13-15-24(5)20-14-16-25(6)19(18(20)9-11-21(24)27)10-12-22(25)28-29(7,8)23(2,3)4/h13,15,18-20,22H,9-12,14,16H2,1-8H3/b15-13+/t18?,19?,20?,22-,24+,25-/m0/s1/i1+1,13+1,17+1.
What are the key properties of (3S,3aS,6R)-3-[tert-butyl(dimethyl)silyl]oxy-3a,6-dimethyl-6-[(E)-3-oxo(2,3,4-13C3)but-1-enyl]-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-7-one?
(3S,3aS,6R)-3-[tert-butyl(dimethyl)silyl]oxy-3a,6-dimethyl-6-[(E)-3-oxo(2,3,4-13C3)but-1-enyl]-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-7-one has a molecular weight of 421.67 g/mol, XLogP of 6.33, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,6R)-3-[tert-butyl(dimethyl)silyl]oxy-3a,6-dimethyl-6-[(E)-3-oxo(2,3,4-13C3)but-1-enyl]-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-7-one is sourced from PubChem (CID 101078499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).