7-[[(1R,4aR,6S,8aS)-6-hydroxy-4,4,8a-trimethyl-2-methylidene-3,4a,5,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]chromen-2-one

C24H30O4 — CID 7082842

IUPAC7-[[(1R,4aR,6S,8aS)-6-hydroxy-4,4,8a-trimethyl-2-methylidene-3,4a,5,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]chromen-2-one
SMILESC=C1CC(C)(C)[C@H]2C[C@@H](O)CC[C@]2(C)[C@@H]1COc1ccc2ccc(=O)oc2c1
InChIInChI=1S/C24H30O4/c1-15-13-23(2,3)21-11-17(25)9-10-24(21,4)19(15)14-27-18-7-5-16-6-8-22(26)28-20(16)12-18/h5-8,12,17,19,21,25H,1,9-11,13-14H2,2-4H3/t17-,19+,21+,24+/m0/s1
InChIKeyUSSVRANOUCRZJS-HTNCLHIXSA-N
MW382.50 g/mol
LogP4.94
Rot. Bonds3

About 7-[[(1R,4aR,6S,8aS)-6-hydroxy-4,4,8a-trimethyl-2-methylidene-3,4a,5,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]chromen-2-one

7-[[(1R,4aR,6S,8aS)-6-hydroxy-4,4,8a-trimethyl-2-methylidene-3,4a,5,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]chromen-2-one (PubChem CID 7082842) has the molecular formula C24H30O4 and a molecular weight of 382.50 g/mol. Its IUPAC name is 7-[[(1R,4aR,6S,8aS)-6-hydroxy-4,4,8a-trimethyl-2-methylidene-3,4a,5,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]chromen-2-one.

Molecular Properties

Compound Name7-[[(1R,4aR,6S,8aS)-6-hydroxy-4,4,8a-trimethyl-2-methylidene-3,4a,5,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]chromen-2-one
PubChem CID7082842
Molecular FormulaC24H30O4
Molecular Weight382.50 g/mol
Exact Mass382.21
IUPAC Name7-[[(1R,4aR,6S,8aS)-6-hydroxy-4,4,8a-trimethyl-2-methylidene-3,4a,5,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]chromen-2-one
SMILESC=C1CC(C)(C)[C@H]2C[C@@H](O)CC[C@]2(C)[C@@H]1COc1ccc2ccc(=O)oc2c1
InChIInChI=1S/C24H30O4/c1-15-13-23(2,3)21-11-17(25)9-10-24(21,4)19(15)14-27-18-7-5-16-6-8-22(26)28-20(16)12-18/h5-8,12,17,19,21,25H,1,9-11,13-14H2,2-4H3/t17-,19+,21+,24+/m0/s1
InChIKeyUSSVRANOUCRZJS-HTNCLHIXSA-N
XLogP4.94
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.50
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[[(1R,4aR,6S,8aS)-6-hydroxy-4,4,8a-trimethyl-2-methylidene-3,4a,5,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]chromen-2-one?
The IUPAC name of 7-[[(1R,4aR,6S,8aS)-6-hydroxy-4,4,8a-trimethyl-2-methylidene-3,4a,5,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]chromen-2-one (CID 7082842) is 7-[[(1R,4aR,6S,8aS)-6-hydroxy-4,4,8a-trimethyl-2-methylidene-3,4a,5,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]chromen-2-one.
What is the SMILES notation for 7-[[(1R,4aR,6S,8aS)-6-hydroxy-4,4,8a-trimethyl-2-methylidene-3,4a,5,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]chromen-2-one?
The canonical SMILES for 7-[[(1R,4aR,6S,8aS)-6-hydroxy-4,4,8a-trimethyl-2-methylidene-3,4a,5,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]chromen-2-one is C=C1CC(C)(C)[C@H]2C[C@@H](O)CC[C@]2(C)[C@@H]1COc1ccc2ccc(=O)oc2c1.
What is the InChIKey of 7-[[(1R,4aR,6S,8aS)-6-hydroxy-4,4,8a-trimethyl-2-methylidene-3,4a,5,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]chromen-2-one?
The InChIKey is USSVRANOUCRZJS-HTNCLHIXSA-N. The full InChI is InChI=1S/C24H30O4/c1-15-13-23(2,3)21-11-17(25)9-10-24(21,4)19(15)14-27-18-7-5-16-6-8-22(26)28-20(16)12-18/h5-8,12,17,19,21,25H,1,9-11,13-14H2,2-4H3/t17-,19+,21+,24+/m0/s1.
What are the key properties of 7-[[(1R,4aR,6S,8aS)-6-hydroxy-4,4,8a-trimethyl-2-methylidene-3,4a,5,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]chromen-2-one?
7-[[(1R,4aR,6S,8aS)-6-hydroxy-4,4,8a-trimethyl-2-methylidene-3,4a,5,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]chromen-2-one has a molecular weight of 382.50 g/mol, XLogP of 4.94, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[(1R,4aR,6S,8aS)-6-hydroxy-4,4,8a-trimethyl-2-methylidene-3,4a,5,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]chromen-2-one is sourced from PubChem (CID 7082842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).