7-[(2,6-dihydroxy-2,5,8a-trimethyl-1,3,4,4a,5,6,7,8-octahydronaphthalen-1-yl)methoxy]chromen-2-one

C23H30O5 — CID 163057636

IUPAC7-[(2,6-dihydroxy-2,5,8a-trimethyl-1,3,4,4a,5,6,7,8-octahydronaphthalen-1-yl)methoxy]chromen-2-one
SMILESCC1C(O)CCC2(C)C1CCC(C)(O)C2COc1ccc2ccc(=O)oc2c1
InChIInChI=1S/C23H30O5/c1-14-17-8-11-23(3,26)20(22(17,2)10-9-18(14)24)13-27-16-6-4-15-5-7-21(25)28-19(15)12-16/h4-7,12,14,17-18,20,24,26H,8-11,13H2,1-3H3
InChIKeyBWPMRIBVJPREMT-UHFFFAOYSA-N
MW386.49 g/mol
LogP3.75
Rot. Bonds3

About 7-[(2,6-dihydroxy-2,5,8a-trimethyl-1,3,4,4a,5,6,7,8-octahydronaphthalen-1-yl)methoxy]chromen-2-one

7-[(2,6-dihydroxy-2,5,8a-trimethyl-1,3,4,4a,5,6,7,8-octahydronaphthalen-1-yl)methoxy]chromen-2-one (PubChem CID 163057636) has the molecular formula C23H30O5 and a molecular weight of 386.49 g/mol. Its IUPAC name is 7-[(2,6-dihydroxy-2,5,8a-trimethyl-1,3,4,4a,5,6,7,8-octahydronaphthalen-1-yl)methoxy]chromen-2-one.

Molecular Properties

Compound Name7-[(2,6-dihydroxy-2,5,8a-trimethyl-1,3,4,4a,5,6,7,8-octahydronaphthalen-1-yl)methoxy]chromen-2-one
PubChem CID163057636
Molecular FormulaC23H30O5
Molecular Weight386.49 g/mol
Exact Mass386.21
IUPAC Name7-[(2,6-dihydroxy-2,5,8a-trimethyl-1,3,4,4a,5,6,7,8-octahydronaphthalen-1-yl)methoxy]chromen-2-one
SMILESCC1C(O)CCC2(C)C1CCC(C)(O)C2COc1ccc2ccc(=O)oc2c1
InChIInChI=1S/C23H30O5/c1-14-17-8-11-23(3,26)20(22(17,2)10-9-18(14)24)13-27-16-6-4-15-5-7-21(25)28-19(15)12-16/h4-7,12,14,17-18,20,24,26H,8-11,13H2,1-3H3
InChIKeyBWPMRIBVJPREMT-UHFFFAOYSA-N
XLogP3.75
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.49
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2S,4aR,5R,6S,8aR)-6-hydroxy-1,1,4a,6-tetramethyl-5-[(2-oxochromen-7-yl)oxymethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl] acetate
CID 11908388
[(2R,4aS,5R,6S,8aR)-6-hydroxy-1,1,4a,6-tetramethyl-5-[(2-oxochromen-6-yl)oxymethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl] acetate
CID 129438676
7-[(6-hydroxy-1,2,4a,5-tetramethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-yl)methoxy]chromen-2-one
CID 73241696
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-[[(1R,4aS,6S,8aR)-6-hydroxy-2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl]methoxy]chromen-2-one
CID 70698288
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
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-[[(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-[[(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

Frequently Asked Questions

What is the IUPAC name of 7-[(2,6-dihydroxy-2,5,8a-trimethyl-1,3,4,4a,5,6,7,8-octahydronaphthalen-1-yl)methoxy]chromen-2-one?
The IUPAC name of 7-[(2,6-dihydroxy-2,5,8a-trimethyl-1,3,4,4a,5,6,7,8-octahydronaphthalen-1-yl)methoxy]chromen-2-one (CID 163057636) is 7-[(2,6-dihydroxy-2,5,8a-trimethyl-1,3,4,4a,5,6,7,8-octahydronaphthalen-1-yl)methoxy]chromen-2-one.
What is the SMILES notation for 7-[(2,6-dihydroxy-2,5,8a-trimethyl-1,3,4,4a,5,6,7,8-octahydronaphthalen-1-yl)methoxy]chromen-2-one?
The canonical SMILES for 7-[(2,6-dihydroxy-2,5,8a-trimethyl-1,3,4,4a,5,6,7,8-octahydronaphthalen-1-yl)methoxy]chromen-2-one is CC1C(O)CCC2(C)C1CCC(C)(O)C2COc1ccc2ccc(=O)oc2c1.
What is the InChIKey of 7-[(2,6-dihydroxy-2,5,8a-trimethyl-1,3,4,4a,5,6,7,8-octahydronaphthalen-1-yl)methoxy]chromen-2-one?
The InChIKey is BWPMRIBVJPREMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30O5/c1-14-17-8-11-23(3,26)20(22(17,2)10-9-18(14)24)13-27-16-6-4-15-5-7-21(25)28-19(15)12-16/h4-7,12,14,17-18,20,24,26H,8-11,13H2,1-3H3.
What are the key properties of 7-[(2,6-dihydroxy-2,5,8a-trimethyl-1,3,4,4a,5,6,7,8-octahydronaphthalen-1-yl)methoxy]chromen-2-one?
7-[(2,6-dihydroxy-2,5,8a-trimethyl-1,3,4,4a,5,6,7,8-octahydronaphthalen-1-yl)methoxy]chromen-2-one has a molecular weight of 386.49 g/mol, XLogP of 3.75, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2,6-dihydroxy-2,5,8a-trimethyl-1,3,4,4a,5,6,7,8-octahydronaphthalen-1-yl)methoxy]chromen-2-one is sourced from PubChem (CID 163057636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).