1-[(9S)-7,11-dimethoxy-9-methyl-9H-cyclohepta[b]naphthalen-5-yl]-1-methylthiolane

C23H28O2S — CID 126692651

IUPAC1-[(9S)-7,11-dimethoxy-9-methyl-9H-cyclohepta[b]naphthalen-5-yl]-1-methylthiolane
SMILESCOC1=C[C@@H](C)C=c2c(OC)c3ccccc3c(S3(C)CCCC3)c2=C1
InChIInChI=1S/C23H28O2S/c1-16-13-17(24-2)15-21-20(14-16)22(25-3)18-9-5-6-10-19(18)23(21)26(4)11-7-8-12-26/h5-6,9-10,13-16H,7-8,11-12H2,1-4H3/t16-/m1/s1
InChIKeyBKABZADJNNNSIN-MRXNPFEDSA-N
MW368.54 g/mol
LogP4.18
Rot. Bonds3

About 1-[(9S)-7,11-dimethoxy-9-methyl-9H-cyclohepta[b]naphthalen-5-yl]-1-methylthiolane

1-[(9S)-7,11-dimethoxy-9-methyl-9H-cyclohepta[b]naphthalen-5-yl]-1-methylthiolane (PubChem CID 126692651) has the molecular formula C23H28O2S and a molecular weight of 368.54 g/mol. Its IUPAC name is 1-[(9S)-7,11-dimethoxy-9-methyl-9H-cyclohepta[b]naphthalen-5-yl]-1-methylthiolane.

Molecular Properties

Compound Name1-[(9S)-7,11-dimethoxy-9-methyl-9H-cyclohepta[b]naphthalen-5-yl]-1-methylthiolane
PubChem CID126692651
Molecular FormulaC23H28O2S
Molecular Weight368.54 g/mol
Exact Mass368.18
IUPAC Name1-[(9S)-7,11-dimethoxy-9-methyl-9H-cyclohepta[b]naphthalen-5-yl]-1-methylthiolane
SMILESCOC1=C[C@@H](C)C=c2c(OC)c3ccccc3c(S3(C)CCCC3)c2=C1
InChIInChI=1S/C23H28O2S/c1-16-13-17(24-2)15-21-20(14-16)22(25-3)18-9-5-6-10-19(18)23(21)26(4)11-7-8-12-26/h5-6,9-10,13-16H,7-8,11-12H2,1-4H3/t16-/m1/s1
InChIKeyBKABZADJNNNSIN-MRXNPFEDSA-N
XLogP4.18
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.54
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(9S)-7,11-dimethoxy-9-methyl-9H-cyclohepta[b]naphthalen-5-yl]-1-methylthiolane?
The IUPAC name of 1-[(9S)-7,11-dimethoxy-9-methyl-9H-cyclohepta[b]naphthalen-5-yl]-1-methylthiolane (CID 126692651) is 1-[(9S)-7,11-dimethoxy-9-methyl-9H-cyclohepta[b]naphthalen-5-yl]-1-methylthiolane.
What is the SMILES notation for 1-[(9S)-7,11-dimethoxy-9-methyl-9H-cyclohepta[b]naphthalen-5-yl]-1-methylthiolane?
The canonical SMILES for 1-[(9S)-7,11-dimethoxy-9-methyl-9H-cyclohepta[b]naphthalen-5-yl]-1-methylthiolane is COC1=C[C@@H](C)C=c2c(OC)c3ccccc3c(S3(C)CCCC3)c2=C1.
What is the InChIKey of 1-[(9S)-7,11-dimethoxy-9-methyl-9H-cyclohepta[b]naphthalen-5-yl]-1-methylthiolane?
The InChIKey is BKABZADJNNNSIN-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H28O2S/c1-16-13-17(24-2)15-21-20(14-16)22(25-3)18-9-5-6-10-19(18)23(21)26(4)11-7-8-12-26/h5-6,9-10,13-16H,7-8,11-12H2,1-4H3/t16-/m1/s1.
What are the key properties of 1-[(9S)-7,11-dimethoxy-9-methyl-9H-cyclohepta[b]naphthalen-5-yl]-1-methylthiolane?
1-[(9S)-7,11-dimethoxy-9-methyl-9H-cyclohepta[b]naphthalen-5-yl]-1-methylthiolane has a molecular weight of 368.54 g/mol, XLogP of 4.18, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(9S)-7,11-dimethoxy-9-methyl-9H-cyclohepta[b]naphthalen-5-yl]-1-methylthiolane is sourced from PubChem (CID 126692651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).