trans-(1S,2S)-2-[4-[[10-methyl-8-(3-methylsulfonylpropoxy)-6H-benzo[c]chromen-2-yl]methoxy]phenyl]cyclopropane-1-carboxylic acid

C29H30O7S — CID 86271778

IUPACtrans-(1S,2S)-2-[4-[[10-methyl-8-(3-methylsulfonylpropoxy)-6H-benzo[c]chromen-2-yl]methoxy]phenyl]cyclopropane-1-carboxylic acid
SMILESCc1cc(OCCCS(C)(=O)=O)cc2c1-c1cc(COc3ccc([C@H]4C[C@@H]4C(=O)O)cc3)ccc1OC2
InChIInChI=1S/C29H30O7S/c1-18-12-23(34-10-3-11-37(2,32)33)14-21-17-36-27-9-4-19(13-26(27)28(18)21)16-35-22-7-5-20(6-8-22)24-15-25(24)29(30)31/h4-9,12-14,24-25H,3,10-11,15-17H2,1-2H3,(H,30,31)/t24-,25+/m1/s1
InChIKeyFTNHPSKGTRCBES-RPBOFIJWSA-N
MW522.62 g/mol
LogP5.14
Rot. Bonds10

About trans-(1S,2S)-2-[4-[[10-methyl-8-(3-methylsulfonylpropoxy)-6H-benzo[c]chromen-2-yl]methoxy]phenyl]cyclopropane-1-carboxylic acid

trans-(1S,2S)-2-[4-[[10-methyl-8-(3-methylsulfonylpropoxy)-6H-benzo[c]chromen-2-yl]methoxy]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 86271778) has the molecular formula C29H30O7S and a molecular weight of 522.62 g/mol. Its IUPAC name is trans-(1S,2S)-2-[4-[[10-methyl-8-(3-methylsulfonylpropoxy)-6H-benzo[c]chromen-2-yl]methoxy]phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,2S)-2-[4-[[10-methyl-8-(3-methylsulfonylpropoxy)-6H-benzo[c]chromen-2-yl]methoxy]phenyl]cyclopropane-1-carboxylic acid
PubChem CID86271778
Molecular FormulaC29H30O7S
Molecular Weight522.62 g/mol
Exact Mass522.17
IUPAC Nametrans-(1S,2S)-2-[4-[[10-methyl-8-(3-methylsulfonylpropoxy)-6H-benzo[c]chromen-2-yl]methoxy]phenyl]cyclopropane-1-carboxylic acid
SMILESCc1cc(OCCCS(C)(=O)=O)cc2c1-c1cc(COc3ccc([C@H]4C[C@@H]4C(=O)O)cc3)ccc1OC2
InChIInChI=1S/C29H30O7S/c1-18-12-23(34-10-3-11-37(2,32)33)14-21-17-36-27-9-4-19(13-26(27)28(18)21)16-35-22-7-5-20(6-8-22)24-15-25(24)29(30)31/h4-9,12-14,24-25H,3,10-11,15-17H2,1-2H3,(H,30,31)/t24-,25+/m1/s1
InChIKeyFTNHPSKGTRCBES-RPBOFIJWSA-N
XLogP5.14
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.62
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-[4-[[10-methyl-8-(3-methylsulfonylpropoxy)-6H-benzo[c]chromen-2-yl]methoxy]phenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1S,2S)-2-[4-[[10-methyl-8-(3-methylsulfonylpropoxy)-6H-benzo[c]chromen-2-yl]methoxy]phenyl]cyclopropane-1-carboxylic acid (CID 86271778) is trans-(1S,2S)-2-[4-[[10-methyl-8-(3-methylsulfonylpropoxy)-6H-benzo[c]chromen-2-yl]methoxy]phenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,2S)-2-[4-[[10-methyl-8-(3-methylsulfonylpropoxy)-6H-benzo[c]chromen-2-yl]methoxy]phenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1S,2S)-2-[4-[[10-methyl-8-(3-methylsulfonylpropoxy)-6H-benzo[c]chromen-2-yl]methoxy]phenyl]cyclopropane-1-carboxylic acid is Cc1cc(OCCCS(C)(=O)=O)cc2c1-c1cc(COc3ccc([C@H]4C[C@@H]4C(=O)O)cc3)ccc1OC2.
What is the InChIKey of trans-(1S,2S)-2-[4-[[10-methyl-8-(3-methylsulfonylpropoxy)-6H-benzo[c]chromen-2-yl]methoxy]phenyl]cyclopropane-1-carboxylic acid?
The InChIKey is FTNHPSKGTRCBES-RPBOFIJWSA-N. The full InChI is InChI=1S/C29H30O7S/c1-18-12-23(34-10-3-11-37(2,32)33)14-21-17-36-27-9-4-19(13-26(27)28(18)21)16-35-22-7-5-20(6-8-22)24-15-25(24)29(30)31/h4-9,12-14,24-25H,3,10-11,15-17H2,1-2H3,(H,30,31)/t24-,25+/m1/s1.
What are the key properties of trans-(1S,2S)-2-[4-[[10-methyl-8-(3-methylsulfonylpropoxy)-6H-benzo[c]chromen-2-yl]methoxy]phenyl]cyclopropane-1-carboxylic acid?
trans-(1S,2S)-2-[4-[[10-methyl-8-(3-methylsulfonylpropoxy)-6H-benzo[c]chromen-2-yl]methoxy]phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 522.62 g/mol, XLogP of 5.14, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-[4-[[10-methyl-8-(3-methylsulfonylpropoxy)-6H-benzo[c]chromen-2-yl]methoxy]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 86271778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).