(1R,5R,6R,9S,12R)-6-methyl-12-[(4-methylphenyl)sulfonylmethyl]-15-oxatetracyclo[7.5.1.01,11.05,9]pentadec-10-en-3-one

C23H28O4S — CID 101057106

IUPAC(1R,5R,6R,9S,12R)-6-methyl-12-[(4-methylphenyl)sulfonylmethyl]-15-oxatetracyclo[7.5.1.01,11.05,9]pentadec-10-en-3-one
SMILESCc1ccc(S(=O)(=O)C[C@@H]2CC[C@@]34CC(=O)C[C@@H]5[C@H](C)CC[C@]5(C=C23)O4)cc1
InChIInChI=1S/C23H28O4S/c1-15-3-5-19(6-4-15)28(25,26)14-17-8-10-22-12-18(24)11-20-16(2)7-9-23(20,27-22)13-21(17)22/h3-6,13,16-17,20H,7-12,14H2,1-2H3/t16-,17+,20-,22-,23-/m1/s1
InChIKeyWXHOLODBLVTOSO-FVHUDHBUSA-N
MW400.54 g/mol
LogP4.02
Rot. Bonds3

About (1R,5R,6R,9S,12R)-6-methyl-12-[(4-methylphenyl)sulfonylmethyl]-15-oxatetracyclo[7.5.1.01,11.05,9]pentadec-10-en-3-one

(1R,5R,6R,9S,12R)-6-methyl-12-[(4-methylphenyl)sulfonylmethyl]-15-oxatetracyclo[7.5.1.01,11.05,9]pentadec-10-en-3-one (PubChem CID 101057106) has the molecular formula C23H28O4S and a molecular weight of 400.54 g/mol. Its IUPAC name is (1R,5R,6R,9S,12R)-6-methyl-12-[(4-methylphenyl)sulfonylmethyl]-15-oxatetracyclo[7.5.1.01,11.05,9]pentadec-10-en-3-one.

Molecular Properties

Compound Name(1R,5R,6R,9S,12R)-6-methyl-12-[(4-methylphenyl)sulfonylmethyl]-15-oxatetracyclo[7.5.1.01,11.05,9]pentadec-10-en-3-one
PubChem CID101057106
Molecular FormulaC23H28O4S
Molecular Weight400.54 g/mol
Exact Mass400.17
IUPAC Name(1R,5R,6R,9S,12R)-6-methyl-12-[(4-methylphenyl)sulfonylmethyl]-15-oxatetracyclo[7.5.1.01,11.05,9]pentadec-10-en-3-one
SMILESCc1ccc(S(=O)(=O)C[C@@H]2CC[C@@]34CC(=O)C[C@@H]5[C@H](C)CC[C@]5(C=C23)O4)cc1
InChIInChI=1S/C23H28O4S/c1-15-3-5-19(6-4-15)28(25,26)14-17-8-10-22-12-18(24)11-20-16(2)7-9-23(20,27-22)13-21(17)22/h3-6,13,16-17,20H,7-12,14H2,1-2H3/t16-,17+,20-,22-,23-/m1/s1
InChIKeyWXHOLODBLVTOSO-FVHUDHBUSA-N
XLogP4.02
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.54
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,5R,6R,9S,12R)-6-methyl-12-[(4-methylphenyl)sulfonylmethyl]-15-oxatetracyclo[7.5.1.01,11.05,9]pentadec-10-en-3-one with MolForge

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Related Compounds

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1-methyl-4-[[(1R,2R)-2-methylcyclohexyl]methylsulfonyl]benzene
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(4R,5S)-5-methyl-4-[(4-methylphenyl)sulfonylmethyl]oxolan-2-one
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1-methyl-4-[(2-methylidenecyclopentyl)methylsulfonyl]benzene
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Frequently Asked Questions

What is the IUPAC name of (1R,5R,6R,9S,12R)-6-methyl-12-[(4-methylphenyl)sulfonylmethyl]-15-oxatetracyclo[7.5.1.01,11.05,9]pentadec-10-en-3-one?
The IUPAC name of (1R,5R,6R,9S,12R)-6-methyl-12-[(4-methylphenyl)sulfonylmethyl]-15-oxatetracyclo[7.5.1.01,11.05,9]pentadec-10-en-3-one (CID 101057106) is (1R,5R,6R,9S,12R)-6-methyl-12-[(4-methylphenyl)sulfonylmethyl]-15-oxatetracyclo[7.5.1.01,11.05,9]pentadec-10-en-3-one.
What is the SMILES notation for (1R,5R,6R,9S,12R)-6-methyl-12-[(4-methylphenyl)sulfonylmethyl]-15-oxatetracyclo[7.5.1.01,11.05,9]pentadec-10-en-3-one?
The canonical SMILES for (1R,5R,6R,9S,12R)-6-methyl-12-[(4-methylphenyl)sulfonylmethyl]-15-oxatetracyclo[7.5.1.01,11.05,9]pentadec-10-en-3-one is Cc1ccc(S(=O)(=O)C[C@@H]2CC[C@@]34CC(=O)C[C@@H]5[C@H](C)CC[C@]5(C=C23)O4)cc1.
What is the InChIKey of (1R,5R,6R,9S,12R)-6-methyl-12-[(4-methylphenyl)sulfonylmethyl]-15-oxatetracyclo[7.5.1.01,11.05,9]pentadec-10-en-3-one?
The InChIKey is WXHOLODBLVTOSO-FVHUDHBUSA-N. The full InChI is InChI=1S/C23H28O4S/c1-15-3-5-19(6-4-15)28(25,26)14-17-8-10-22-12-18(24)11-20-16(2)7-9-23(20,27-22)13-21(17)22/h3-6,13,16-17,20H,7-12,14H2,1-2H3/t16-,17+,20-,22-,23-/m1/s1.
What are the key properties of (1R,5R,6R,9S,12R)-6-methyl-12-[(4-methylphenyl)sulfonylmethyl]-15-oxatetracyclo[7.5.1.01,11.05,9]pentadec-10-en-3-one?
(1R,5R,6R,9S,12R)-6-methyl-12-[(4-methylphenyl)sulfonylmethyl]-15-oxatetracyclo[7.5.1.01,11.05,9]pentadec-10-en-3-one has a molecular weight of 400.54 g/mol, XLogP of 4.02, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R,6R,9S,12R)-6-methyl-12-[(4-methylphenyl)sulfonylmethyl]-15-oxatetracyclo[7.5.1.01,11.05,9]pentadec-10-en-3-one is sourced from PubChem (CID 101057106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).