1-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoctyl]-5-hydroxy-3,3a,4,9-tetrahydrocyclopenta[b]naphthalen-2-one

C27H42O3Si — CID 140673256

IUPAC1-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoctyl]-5-hydroxy-3,3a,4,9-tetrahydrocyclopenta[b]naphthalen-2-one
SMILESCCCCC[C@@H](CCC1=C2Cc3cccc(O)c3CC2CC1=O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C27H42O3Si/c1-7-8-9-12-21(30-31(5,6)27(2,3)4)14-15-22-23-16-19-11-10-13-25(28)24(19)17-20(23)18-26(22)29/h10-11,13,20-21,28H,7-9,12,14-18H2,1-6H3/t20?,21-/m0/s1
InChIKeyMTNISHFXRVWWIV-LBAQZLPGSA-N
MW442.72 g/mol
LogP7.13
Rot. Bonds9

About 1-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoctyl]-5-hydroxy-3,3a,4,9-tetrahydrocyclopenta[b]naphthalen-2-one

1-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoctyl]-5-hydroxy-3,3a,4,9-tetrahydrocyclopenta[b]naphthalen-2-one (PubChem CID 140673256) has the molecular formula C27H42O3Si and a molecular weight of 442.72 g/mol. Its IUPAC name is 1-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoctyl]-5-hydroxy-3,3a,4,9-tetrahydrocyclopenta[b]naphthalen-2-one.

Molecular Properties

Compound Name1-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoctyl]-5-hydroxy-3,3a,4,9-tetrahydrocyclopenta[b]naphthalen-2-one
PubChem CID140673256
Molecular FormulaC27H42O3Si
Molecular Weight442.72 g/mol
Exact Mass442.29
IUPAC Name1-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoctyl]-5-hydroxy-3,3a,4,9-tetrahydrocyclopenta[b]naphthalen-2-one
SMILESCCCCC[C@@H](CCC1=C2Cc3cccc(O)c3CC2CC1=O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C27H42O3Si/c1-7-8-9-12-21(30-31(5,6)27(2,3)4)14-15-22-23-16-19-11-10-13-25(28)24(19)17-20(23)18-26(22)29/h10-11,13,20-21,28H,7-9,12,14-18H2,1-6H3/t20?,21-/m0/s1
InChIKeyMTNISHFXRVWWIV-LBAQZLPGSA-N
XLogP7.13
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.72
LogP ≤ 57.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-3-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoctyl]-4,9a-dihydroxy-8-phenylmethoxy-4,9-dihydro-1H-cyclopenta[b]naphthalen-2-one
CID 140673260
(Z)-7-[(1R)-2-[3-[tert-butyl(dimethyl)silyl]oxyoctyl]-5-hydroxycyclopent-2-en-1-yl]hept-5-enoic acid
CID 70390007
methyl 10-[tert-butyl(dimethyl)silyl]oxyheptadecanoate
CID 526836
methyl 12-[tert-butyl(dimethyl)silyl]oxynonadecanoate
CID 526837
3-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-4,5,6,6a-tetrahydro-1H-pentalen-2-one
CID 134983111
7-[(1R,5S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoctyl]-5-hydroxycyclopent-2-en-1-yl]hepta-3,4-dienoic acid
CID 18636971
tert-butyl-[(3R)-1-iododecan-3-yl]oxy-dimethylsilane
CID 140734279
tert-butyl-dimethyl-[1-(5-oxabicyclo[2.1.1]hexan-6-yloxy)hexadecan-7-yloxy]silane
CID 57257200
[(3R,5S,7R,9R)-5,7,9-tris[[tert-butyl(dimethyl)silyl]oxy]hexadec-1-en-3-yl] benzoate
CID 44604460
(15R)-15-[(2R,5R)-5-[(2R,5R)-5-[(1R,5S)-1,5-bis[[tert-butyl(dimethyl)silyl]oxy]undecyl]oxolan-2-yl]oxolan-2-yl]-15-[tert-butyl(dimethyl)silyl]oxypentadecanoic acid
CID 10985839
methyl (3R)-3-[tert-butyl(dimethyl)silyl]oxytetradecanoate
CID 58160475
(4S,5S,6aS)-3-butyl-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4,5,6,6a-tetrahydro-1H-pentalen-2-one
CID 11048429

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoctyl]-5-hydroxy-3,3a,4,9-tetrahydrocyclopenta[b]naphthalen-2-one?
The IUPAC name of 1-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoctyl]-5-hydroxy-3,3a,4,9-tetrahydrocyclopenta[b]naphthalen-2-one (CID 140673256) is 1-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoctyl]-5-hydroxy-3,3a,4,9-tetrahydrocyclopenta[b]naphthalen-2-one.
What is the SMILES notation for 1-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoctyl]-5-hydroxy-3,3a,4,9-tetrahydrocyclopenta[b]naphthalen-2-one?
The canonical SMILES for 1-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoctyl]-5-hydroxy-3,3a,4,9-tetrahydrocyclopenta[b]naphthalen-2-one is CCCCC[C@@H](CCC1=C2Cc3cccc(O)c3CC2CC1=O)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of 1-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoctyl]-5-hydroxy-3,3a,4,9-tetrahydrocyclopenta[b]naphthalen-2-one?
The InChIKey is MTNISHFXRVWWIV-LBAQZLPGSA-N. The full InChI is InChI=1S/C27H42O3Si/c1-7-8-9-12-21(30-31(5,6)27(2,3)4)14-15-22-23-16-19-11-10-13-25(28)24(19)17-20(23)18-26(22)29/h10-11,13,20-21,28H,7-9,12,14-18H2,1-6H3/t20?,21-/m0/s1.
What are the key properties of 1-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoctyl]-5-hydroxy-3,3a,4,9-tetrahydrocyclopenta[b]naphthalen-2-one?
1-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoctyl]-5-hydroxy-3,3a,4,9-tetrahydrocyclopenta[b]naphthalen-2-one has a molecular weight of 442.72 g/mol, XLogP of 7.13, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoctyl]-5-hydroxy-3,3a,4,9-tetrahydrocyclopenta[b]naphthalen-2-one is sourced from PubChem (CID 140673256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).