(10aS)-3-(8-bromo-2-methyloctan-2-yl)-1-[tert-butyl(dimethyl)silyl]oxy-6,6-dimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carboxylic acid

C31H49BrO4Si — CID 90376704

IUPAC(10aS)-3-(8-bromo-2-methyloctan-2-yl)-1-[tert-butyl(dimethyl)silyl]oxy-6,6-dimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carboxylic acid
SMILESCC(C)(CCCCCCBr)c1cc2c(c(O[Si](C)(C)C(C)(C)C)c1)[C@H]1CC(C(=O)O)=CCC1C(C)(C)O2
InChIInChI=1S/C31H49BrO4Si/c1-29(2,3)37(8,9)36-26-20-22(30(4,5)16-12-10-11-13-17-32)19-25-27(26)23-18-21(28(33)34)14-15-24(23)31(6,7)35-25/h14,19-20,23-24H,10-13,15-18H2,1-9H3,(H,33,34)/t23-,24?/m0/s1
InChIKeyFMBBNDKMEUZZQW-UXMRNZNESA-N
MW593.72 g/mol
LogP9.37
Rot. Bonds10

About (10aS)-3-(8-bromo-2-methyloctan-2-yl)-1-[tert-butyl(dimethyl)silyl]oxy-6,6-dimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carboxylic acid

(10aS)-3-(8-bromo-2-methyloctan-2-yl)-1-[tert-butyl(dimethyl)silyl]oxy-6,6-dimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carboxylic acid (PubChem CID 90376704) has the molecular formula C31H49BrO4Si and a molecular weight of 593.72 g/mol. Its IUPAC name is (10aS)-3-(8-bromo-2-methyloctan-2-yl)-1-[tert-butyl(dimethyl)silyl]oxy-6,6-dimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carboxylic acid.

Molecular Properties

Compound Name(10aS)-3-(8-bromo-2-methyloctan-2-yl)-1-[tert-butyl(dimethyl)silyl]oxy-6,6-dimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carboxylic acid
PubChem CID90376704
Molecular FormulaC31H49BrO4Si
Molecular Weight593.72 g/mol
Exact Mass592.26
IUPAC Name(10aS)-3-(8-bromo-2-methyloctan-2-yl)-1-[tert-butyl(dimethyl)silyl]oxy-6,6-dimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carboxylic acid
SMILESCC(C)(CCCCCCBr)c1cc2c(c(O[Si](C)(C)C(C)(C)C)c1)[C@H]1CC(C(=O)O)=CCC1C(C)(C)O2
InChIInChI=1S/C31H49BrO4Si/c1-29(2,3)37(8,9)36-26-20-22(30(4,5)16-12-10-11-13-17-32)19-25-27(26)23-18-21(28(33)34)14-15-24(23)31(6,7)35-25/h14,19-20,23-24H,10-13,15-18H2,1-9H3,(H,33,34)/t23-,24?/m0/s1
InChIKeyFMBBNDKMEUZZQW-UXMRNZNESA-N
XLogP9.37
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.72
LogP ≤ 59.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (10aS)-3-(8-bromo-2-methyloctan-2-yl)-1-[tert-butyl(dimethyl)silyl]oxy-6,6-dimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carboxylic acid with MolForge

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Related Compounds

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butyl 2-[(6aR,10aR)-1-hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl]-2-methylpropanoate
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AM-11542
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butyl 1-[(6aR,10aR)-1-hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl]cyclobutane-1-carboxylate
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CID 89994949
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Frequently Asked Questions

What is the IUPAC name of (10aS)-3-(8-bromo-2-methyloctan-2-yl)-1-[tert-butyl(dimethyl)silyl]oxy-6,6-dimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carboxylic acid?
The IUPAC name of (10aS)-3-(8-bromo-2-methyloctan-2-yl)-1-[tert-butyl(dimethyl)silyl]oxy-6,6-dimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carboxylic acid (CID 90376704) is (10aS)-3-(8-bromo-2-methyloctan-2-yl)-1-[tert-butyl(dimethyl)silyl]oxy-6,6-dimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carboxylic acid.
What is the SMILES notation for (10aS)-3-(8-bromo-2-methyloctan-2-yl)-1-[tert-butyl(dimethyl)silyl]oxy-6,6-dimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carboxylic acid?
The canonical SMILES for (10aS)-3-(8-bromo-2-methyloctan-2-yl)-1-[tert-butyl(dimethyl)silyl]oxy-6,6-dimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carboxylic acid is CC(C)(CCCCCCBr)c1cc2c(c(O[Si](C)(C)C(C)(C)C)c1)[C@H]1CC(C(=O)O)=CCC1C(C)(C)O2.
What is the InChIKey of (10aS)-3-(8-bromo-2-methyloctan-2-yl)-1-[tert-butyl(dimethyl)silyl]oxy-6,6-dimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carboxylic acid?
The InChIKey is FMBBNDKMEUZZQW-UXMRNZNESA-N. The full InChI is InChI=1S/C31H49BrO4Si/c1-29(2,3)37(8,9)36-26-20-22(30(4,5)16-12-10-11-13-17-32)19-25-27(26)23-18-21(28(33)34)14-15-24(23)31(6,7)35-25/h14,19-20,23-24H,10-13,15-18H2,1-9H3,(H,33,34)/t23-,24?/m0/s1.
What are the key properties of (10aS)-3-(8-bromo-2-methyloctan-2-yl)-1-[tert-butyl(dimethyl)silyl]oxy-6,6-dimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carboxylic acid?
(10aS)-3-(8-bromo-2-methyloctan-2-yl)-1-[tert-butyl(dimethyl)silyl]oxy-6,6-dimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carboxylic acid has a molecular weight of 593.72 g/mol, XLogP of 9.37, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (10aS)-3-(8-bromo-2-methyloctan-2-yl)-1-[tert-butyl(dimethyl)silyl]oxy-6,6-dimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carboxylic acid is sourced from PubChem (CID 90376704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).