(4aS,4bR,8S,10aR,10bS,12aS)-8-[tert-butyl(dimethyl)silyl]oxy-10a,12a-dimethyl-3,4,4a,4b,5,7,8,9,10,10b,11,12-dodecahydro-1H-naphtho[2,1-f]quinolin-2-one

C25H43NO2Si — CID 102254868

IUPAC(4aS,4bR,8S,10aR,10bS,12aS)-8-[tert-butyl(dimethyl)silyl]oxy-10a,12a-dimethyl-3,4,4a,4b,5,7,8,9,10,10b,11,12-dodecahydro-1H-naphtho[2,1-f]quinolin-2-one
SMILESCC(C)(C)[Si](C)(C)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)NC(=O)CC[C@@H]32)C1
InChIInChI=1S/C25H43NO2Si/c1-23(2,3)29(6,7)28-18-12-14-24(4)17(16-18)8-9-19-20(24)13-15-25(5)21(19)10-11-22(27)26-25/h8,18-21H,9-16H2,1-7H3,(H,26,27)/t18-,19+,20-,21-,24-,25-/m0/s1
InChIKeyOUWVXLIDEVCRND-QFNYRDOESA-N
MW417.71 g/mol
LogP6.21
Rot. Bonds2

About (4aS,4bR,8S,10aR,10bS,12aS)-8-[tert-butyl(dimethyl)silyl]oxy-10a,12a-dimethyl-3,4,4a,4b,5,7,8,9,10,10b,11,12-dodecahydro-1H-naphtho[2,1-f]quinolin-2-one

(4aS,4bR,8S,10aR,10bS,12aS)-8-[tert-butyl(dimethyl)silyl]oxy-10a,12a-dimethyl-3,4,4a,4b,5,7,8,9,10,10b,11,12-dodecahydro-1H-naphtho[2,1-f]quinolin-2-one (PubChem CID 102254868) has the molecular formula C25H43NO2Si and a molecular weight of 417.71 g/mol. Its IUPAC name is (4aS,4bR,8S,10aR,10bS,12aS)-8-[tert-butyl(dimethyl)silyl]oxy-10a,12a-dimethyl-3,4,4a,4b,5,7,8,9,10,10b,11,12-dodecahydro-1H-naphtho[2,1-f]quinolin-2-one.

Molecular Properties

Compound Name(4aS,4bR,8S,10aR,10bS,12aS)-8-[tert-butyl(dimethyl)silyl]oxy-10a,12a-dimethyl-3,4,4a,4b,5,7,8,9,10,10b,11,12-dodecahydro-1H-naphtho[2,1-f]quinolin-2-one
PubChem CID102254868
Molecular FormulaC25H43NO2Si
Molecular Weight417.71 g/mol
Exact Mass417.31
IUPAC Name(4aS,4bR,8S,10aR,10bS,12aS)-8-[tert-butyl(dimethyl)silyl]oxy-10a,12a-dimethyl-3,4,4a,4b,5,7,8,9,10,10b,11,12-dodecahydro-1H-naphtho[2,1-f]quinolin-2-one
SMILESCC(C)(C)[Si](C)(C)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)NC(=O)CC[C@@H]32)C1
InChIInChI=1S/C25H43NO2Si/c1-23(2,3)29(6,7)28-18-12-14-24(4)17(16-18)8-9-19-20(24)13-15-25(5)21(19)10-11-22(27)26-25/h8,18-21H,9-16H2,1-7H3,(H,26,27)/t18-,19+,20-,21-,24-,25-/m0/s1
InChIKeyOUWVXLIDEVCRND-QFNYRDOESA-N
XLogP6.21
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.71
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (4aS,4bR,8S,10aR,10bS,12aS)-8-[tert-butyl(dimethyl)silyl]oxy-10a,12a-dimethyl-3,4,4a,4b,5,7,8,9,10,10b,11,12-dodecahydro-1H-naphtho[2,1-f]quinolin-2-one with MolForge

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Related Compounds

(8S,10R,13S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 134969192
(2Z)-2-[(3S,10R,13S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ylidene]-2-fluoroethanol
CID 59899119
4-[(8S,9S,10R,13S,14S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyrrolidin-2-one
CID 102387375
(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-3-trimethylsilyloxy-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 14151140
tert-butyl-[[(3S,10R,13R)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-dimethylsilane
CID 71506213
acetic acid;(8R,9S,10S,13S,14S)-3-[tert-butyl(dimethyl)silyl]oxy-10-(hydroxymethyl)-13-methyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 131711428
1-[(3R,8R,9R,10R,13R,14R,17R)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 124914869
1-[(3S,8S,9S,10R,13S,14S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl](214C)ethanone
CID 10342793
tert-butyl-[[(3S,8R,9S,14S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-13-ethynyl-10-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]-dimethylsilane
CID 22799610
(8R,9S,10R,13S,14S)-3-[tert-butyl(diphenyl)silyl]oxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 68725089
(2R)-2-[(3S,8S,9S,10R,13S,14S,17R)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propanal
CID 25057172
(3S,10R,13S,17R)-17-[(2R)-but-3-en-2-yl]-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-one
CID 89081978

Frequently Asked Questions

What is the IUPAC name of (4aS,4bR,8S,10aR,10bS,12aS)-8-[tert-butyl(dimethyl)silyl]oxy-10a,12a-dimethyl-3,4,4a,4b,5,7,8,9,10,10b,11,12-dodecahydro-1H-naphtho[2,1-f]quinolin-2-one?
The IUPAC name of (4aS,4bR,8S,10aR,10bS,12aS)-8-[tert-butyl(dimethyl)silyl]oxy-10a,12a-dimethyl-3,4,4a,4b,5,7,8,9,10,10b,11,12-dodecahydro-1H-naphtho[2,1-f]quinolin-2-one (CID 102254868) is (4aS,4bR,8S,10aR,10bS,12aS)-8-[tert-butyl(dimethyl)silyl]oxy-10a,12a-dimethyl-3,4,4a,4b,5,7,8,9,10,10b,11,12-dodecahydro-1H-naphtho[2,1-f]quinolin-2-one.
What is the SMILES notation for (4aS,4bR,8S,10aR,10bS,12aS)-8-[tert-butyl(dimethyl)silyl]oxy-10a,12a-dimethyl-3,4,4a,4b,5,7,8,9,10,10b,11,12-dodecahydro-1H-naphtho[2,1-f]quinolin-2-one?
The canonical SMILES for (4aS,4bR,8S,10aR,10bS,12aS)-8-[tert-butyl(dimethyl)silyl]oxy-10a,12a-dimethyl-3,4,4a,4b,5,7,8,9,10,10b,11,12-dodecahydro-1H-naphtho[2,1-f]quinolin-2-one is CC(C)(C)[Si](C)(C)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)NC(=O)CC[C@@H]32)C1.
What is the InChIKey of (4aS,4bR,8S,10aR,10bS,12aS)-8-[tert-butyl(dimethyl)silyl]oxy-10a,12a-dimethyl-3,4,4a,4b,5,7,8,9,10,10b,11,12-dodecahydro-1H-naphtho[2,1-f]quinolin-2-one?
The InChIKey is OUWVXLIDEVCRND-QFNYRDOESA-N. The full InChI is InChI=1S/C25H43NO2Si/c1-23(2,3)29(6,7)28-18-12-14-24(4)17(16-18)8-9-19-20(24)13-15-25(5)21(19)10-11-22(27)26-25/h8,18-21H,9-16H2,1-7H3,(H,26,27)/t18-,19+,20-,21-,24-,25-/m0/s1.
What are the key properties of (4aS,4bR,8S,10aR,10bS,12aS)-8-[tert-butyl(dimethyl)silyl]oxy-10a,12a-dimethyl-3,4,4a,4b,5,7,8,9,10,10b,11,12-dodecahydro-1H-naphtho[2,1-f]quinolin-2-one?
(4aS,4bR,8S,10aR,10bS,12aS)-8-[tert-butyl(dimethyl)silyl]oxy-10a,12a-dimethyl-3,4,4a,4b,5,7,8,9,10,10b,11,12-dodecahydro-1H-naphtho[2,1-f]quinolin-2-one has a molecular weight of 417.71 g/mol, XLogP of 6.21, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,4bR,8S,10aR,10bS,12aS)-8-[tert-butyl(dimethyl)silyl]oxy-10a,12a-dimethyl-3,4,4a,4b,5,7,8,9,10,10b,11,12-dodecahydro-1H-naphtho[2,1-f]quinolin-2-one is sourced from PubChem (CID 102254868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).