5-bromo-3-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoctyl]-4,9a-dihydroxy-8-phenylmethoxy-4,9-dihydro-1H-cyclopenta[b]naphthalen-2-one

C34H47BrO5Si — CID 140673260

IUPAC5-bromo-3-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoctyl]-4,9a-dihydroxy-8-phenylmethoxy-4,9-dihydro-1H-cyclopenta[b]naphthalen-2-one
SMILESCCCCC[C@@H](CCC1=C2C(O)c3c(Br)ccc(OCc4ccccc4)c3CC2(O)CC1=O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C34H47BrO5Si/c1-7-8-10-15-24(40-41(5,6)33(2,3)4)16-17-25-28(36)21-34(38)20-26-29(39-22-23-13-11-9-12-14-23)19-18-27(35)30(26)32(37)31(25)34/h9,11-14,18-19,24,32,37-38H,7-8,10,15-17,20-22H2,1-6H3/t24-,32?,34?/m0/s1
InChIKeyCBFZIBWBDMOFTB-RGDDMHCFSA-N
MW643.74 g/mol
LogP8.37
Rot. Bonds12

About 5-bromo-3-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoctyl]-4,9a-dihydroxy-8-phenylmethoxy-4,9-dihydro-1H-cyclopenta[b]naphthalen-2-one

5-bromo-3-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoctyl]-4,9a-dihydroxy-8-phenylmethoxy-4,9-dihydro-1H-cyclopenta[b]naphthalen-2-one (PubChem CID 140673260) has the molecular formula C34H47BrO5Si and a molecular weight of 643.74 g/mol. Its IUPAC name is 5-bromo-3-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoctyl]-4,9a-dihydroxy-8-phenylmethoxy-4,9-dihydro-1H-cyclopenta[b]naphthalen-2-one.

Molecular Properties

Compound Name5-bromo-3-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoctyl]-4,9a-dihydroxy-8-phenylmethoxy-4,9-dihydro-1H-cyclopenta[b]naphthalen-2-one
PubChem CID140673260
Molecular FormulaC34H47BrO5Si
Molecular Weight643.74 g/mol
Exact Mass642.24
IUPAC Name5-bromo-3-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoctyl]-4,9a-dihydroxy-8-phenylmethoxy-4,9-dihydro-1H-cyclopenta[b]naphthalen-2-one
SMILESCCCCC[C@@H](CCC1=C2C(O)c3c(Br)ccc(OCc4ccccc4)c3CC2(O)CC1=O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C34H47BrO5Si/c1-7-8-10-15-24(40-41(5,6)33(2,3)4)16-17-25-28(36)21-34(38)20-26-29(39-22-23-13-11-9-12-14-23)19-18-27(35)30(26)32(37)31(25)34/h9,11-14,18-19,24,32,37-38H,7-8,10,15-17,20-22H2,1-6H3/t24-,32?,34?/m0/s1
InChIKeyCBFZIBWBDMOFTB-RGDDMHCFSA-N
XLogP8.37
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.74
LogP ≤ 58.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoctyl]-4,9a-dihydroxy-8-phenylmethoxy-4,9-dihydro-1H-cyclopenta[b]naphthalen-2-one?
The IUPAC name of 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) is 5-bromo-3-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoctyl]-4,9a-dihydroxy-8-phenylmethoxy-4,9-dihydro-1H-cyclopenta[b]naphthalen-2-one.
What is the SMILES notation for 5-bromo-3-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoctyl]-4,9a-dihydroxy-8-phenylmethoxy-4,9-dihydro-1H-cyclopenta[b]naphthalen-2-one?
The canonical SMILES for 5-bromo-3-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoctyl]-4,9a-dihydroxy-8-phenylmethoxy-4,9-dihydro-1H-cyclopenta[b]naphthalen-2-one is CCCCC[C@@H](CCC1=C2C(O)c3c(Br)ccc(OCc4ccccc4)c3CC2(O)CC1=O)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of 5-bromo-3-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoctyl]-4,9a-dihydroxy-8-phenylmethoxy-4,9-dihydro-1H-cyclopenta[b]naphthalen-2-one?
The InChIKey is CBFZIBWBDMOFTB-RGDDMHCFSA-N. The full InChI is InChI=1S/C34H47BrO5Si/c1-7-8-10-15-24(40-41(5,6)33(2,3)4)16-17-25-28(36)21-34(38)20-26-29(39-22-23-13-11-9-12-14-23)19-18-27(35)30(26)32(37)31(25)34/h9,11-14,18-19,24,32,37-38H,7-8,10,15-17,20-22H2,1-6H3/t24-,32?,34?/m0/s1.
What are the key properties of 5-bromo-3-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoctyl]-4,9a-dihydroxy-8-phenylmethoxy-4,9-dihydro-1H-cyclopenta[b]naphthalen-2-one?
5-bromo-3-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoctyl]-4,9a-dihydroxy-8-phenylmethoxy-4,9-dihydro-1H-cyclopenta[b]naphthalen-2-one has a molecular weight of 643.74 g/mol, XLogP of 8.37, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoctyl]-4,9a-dihydroxy-8-phenylmethoxy-4,9-dihydro-1H-cyclopenta[b]naphthalen-2-one is sourced from PubChem (CID 140673260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).