7-[(3S)-3-hydroxy-4,4,8a-trimethyl-7-methylidenespiro[1,2,3,4a,5,6-hexahydronaphthalene-8,2'-cyclopropane]-1'-yl]oxychromen-2-one

C25H30O4 — CID 144917978

IUPAC7-[(3S)-3-hydroxy-4,4,8a-trimethyl-7-methylidenespiro[1,2,3,4a,5,6-hexahydronaphthalene-8,2'-cyclopropane]-1'-yl]oxychromen-2-one
SMILESC=C1CCC2C(C)(C)[C@@H](O)CCC2(C)C12CC2Oc1ccc2ccc(=O)oc2c1
InChIInChI=1S/C25H30O4/c1-15-5-9-19-23(2,3)20(26)11-12-24(19,4)25(15)14-21(25)28-17-8-6-16-7-10-22(27)29-18(16)13-17/h6-8,10,13,19-21,26H,1,5,9,11-12,14H2,2-4H3/t19?,20-,21?,24?,25?/m0/s1
InChIKeyDHKRLPKJKKJYMX-BACOMELUSA-N
MW394.51 g/mol
LogP5.08
Rot. Bonds2

About 7-[(3S)-3-hydroxy-4,4,8a-trimethyl-7-methylidenespiro[1,2,3,4a,5,6-hexahydronaphthalene-8,2'-cyclopropane]-1'-yl]oxychromen-2-one

7-[(3S)-3-hydroxy-4,4,8a-trimethyl-7-methylidenespiro[1,2,3,4a,5,6-hexahydronaphthalene-8,2'-cyclopropane]-1'-yl]oxychromen-2-one (PubChem CID 144917978) has the molecular formula C25H30O4 and a molecular weight of 394.51 g/mol. Its IUPAC name is 7-[(3S)-3-hydroxy-4,4,8a-trimethyl-7-methylidenespiro[1,2,3,4a,5,6-hexahydronaphthalene-8,2'-cyclopropane]-1'-yl]oxychromen-2-one.

Molecular Properties

Compound Name7-[(3S)-3-hydroxy-4,4,8a-trimethyl-7-methylidenespiro[1,2,3,4a,5,6-hexahydronaphthalene-8,2'-cyclopropane]-1'-yl]oxychromen-2-one
PubChem CID144917978
Molecular FormulaC25H30O4
Molecular Weight394.51 g/mol
Exact Mass394.21
IUPAC Name7-[(3S)-3-hydroxy-4,4,8a-trimethyl-7-methylidenespiro[1,2,3,4a,5,6-hexahydronaphthalene-8,2'-cyclopropane]-1'-yl]oxychromen-2-one
SMILESC=C1CCC2C(C)(C)[C@@H](O)CCC2(C)C12CC2Oc1ccc2ccc(=O)oc2c1
InChIInChI=1S/C25H30O4/c1-15-5-9-19-23(2,3)20(26)11-12-24(19,4)25(15)14-21(25)28-17-8-6-16-7-10-22(27)29-18(16)13-17/h6-8,10,13,19-21,26H,1,5,9,11-12,14H2,2-4H3/t19?,20-,21?,24?,25?/m0/s1
InChIKeyDHKRLPKJKKJYMX-BACOMELUSA-N
XLogP5.08
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.51
LogP ≤ 55.08
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'}

Analyze 7-[(3S)-3-hydroxy-4,4,8a-trimethyl-7-methylidenespiro[1,2,3,4a,5,6-hexahydronaphthalene-8,2'-cyclopropane]-1'-yl]oxychromen-2-one with MolForge

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Related Compounds

7-[[(1S,2S,4aR,6S,8aR)-1,6-dihydroxy-1,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-2-yl]methoxy]chromen-2-one
CID 163037692
7-[[(1R,2R,4aS,6S,8aS)-1,6-dihydroxy-1,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-2-yl]methoxy]chromen-2-one
CID 40535656
7-[[(1S,2S,4aS,6S,8aS)-1,6-dihydroxy-1,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-2-yl]methoxy]chromen-2-one
CID 95796277
7-[[(6S,8aS)-1,6-dihydroxy-1,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-2-yl]methoxy]chromen-2-one
CID 42648574
7-[(4,6-dihydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)methoxy]chromen-2-one
CID 85433038
7-[(6-hydroxy-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl)methoxy]chromen-2-one
CID 3693531
7-[(3R)-5-[(1R,3S,6S)-3,6-dihydroxy-2,2,6-trimethylcyclohexyl]-3-hydroxy-3-methylpentoxy]chromen-2-one
CID 162940368
7-[5-[(1R,3S,6R)-3,6-dihydroxy-2,2,6-trimethylcyclohexyl]-3-methylpent-2-enoxy]chromen-2-one
CID 162934463
[(2S,4aR,5S,8aS)-1,1,4a-trimethyl-6-methylidene-5-[(2-oxochromen-7-yl)oxymethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl] acetate
CID 7002233
7-[5-[(1R,3S)-3-hydroxy-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylpent-2-enoxy]chromen-2-one
CID 57393597
7-[5-(3-hydroxy-2,2-dimethyl-6-methylidenecyclohexyl)-3-methylpent-2-enoxy]chromen-2-one
CID 3531875
7-[[(1R,4aR,6R,8aS)-6-hydroxy-2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl]methoxy]chromen-2-one
CID 6572108

Frequently Asked Questions

What is the IUPAC name of 7-[(3S)-3-hydroxy-4,4,8a-trimethyl-7-methylidenespiro[1,2,3,4a,5,6-hexahydronaphthalene-8,2'-cyclopropane]-1'-yl]oxychromen-2-one?
The IUPAC name of 7-[(3S)-3-hydroxy-4,4,8a-trimethyl-7-methylidenespiro[1,2,3,4a,5,6-hexahydronaphthalene-8,2'-cyclopropane]-1'-yl]oxychromen-2-one (CID 144917978) is 7-[(3S)-3-hydroxy-4,4,8a-trimethyl-7-methylidenespiro[1,2,3,4a,5,6-hexahydronaphthalene-8,2'-cyclopropane]-1'-yl]oxychromen-2-one.
What is the SMILES notation for 7-[(3S)-3-hydroxy-4,4,8a-trimethyl-7-methylidenespiro[1,2,3,4a,5,6-hexahydronaphthalene-8,2'-cyclopropane]-1'-yl]oxychromen-2-one?
The canonical SMILES for 7-[(3S)-3-hydroxy-4,4,8a-trimethyl-7-methylidenespiro[1,2,3,4a,5,6-hexahydronaphthalene-8,2'-cyclopropane]-1'-yl]oxychromen-2-one is C=C1CCC2C(C)(C)[C@@H](O)CCC2(C)C12CC2Oc1ccc2ccc(=O)oc2c1.
What is the InChIKey of 7-[(3S)-3-hydroxy-4,4,8a-trimethyl-7-methylidenespiro[1,2,3,4a,5,6-hexahydronaphthalene-8,2'-cyclopropane]-1'-yl]oxychromen-2-one?
The InChIKey is DHKRLPKJKKJYMX-BACOMELUSA-N. The full InChI is InChI=1S/C25H30O4/c1-15-5-9-19-23(2,3)20(26)11-12-24(19,4)25(15)14-21(25)28-17-8-6-16-7-10-22(27)29-18(16)13-17/h6-8,10,13,19-21,26H,1,5,9,11-12,14H2,2-4H3/t19?,20-,21?,24?,25?/m0/s1.
What are the key properties of 7-[(3S)-3-hydroxy-4,4,8a-trimethyl-7-methylidenespiro[1,2,3,4a,5,6-hexahydronaphthalene-8,2'-cyclopropane]-1'-yl]oxychromen-2-one?
7-[(3S)-3-hydroxy-4,4,8a-trimethyl-7-methylidenespiro[1,2,3,4a,5,6-hexahydronaphthalene-8,2'-cyclopropane]-1'-yl]oxychromen-2-one has a molecular weight of 394.51 g/mol, XLogP of 5.08, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3S)-3-hydroxy-4,4,8a-trimethyl-7-methylidenespiro[1,2,3,4a,5,6-hexahydronaphthalene-8,2'-cyclopropane]-1'-yl]oxychromen-2-one is sourced from PubChem (CID 144917978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).