7-[5-[(1R,3S,6R)-3,6-dihydroxy-2,2,6-trimethylcyclohexyl]-3-methylpent-2-enoxy]chromen-2-one

C24H32O5 — CID 162934463

IUPAC7-[5-[(1R,3S,6R)-3,6-dihydroxy-2,2,6-trimethylcyclohexyl]-3-methylpent-2-enoxy]chromen-2-one
SMILESCC(=CCOc1ccc2ccc(=O)oc2c1)CC[C@@H]1C(C)(C)[C@@H](O)CC[C@@]1(C)O
InChIInChI=1S/C24H32O5/c1-16(5-9-20-23(2,3)21(25)11-13-24(20,4)27)12-14-28-18-8-6-17-7-10-22(26)29-19(17)15-18/h6-8,10,12,15,20-21,25,27H,5,9,11,13-14H2,1-4H3/t20-,21+,24-/m1/s1
InChIKeyHBYBDKQFQLMBGU-ZFGGDYGUSA-N
MW400.52 g/mol
LogP4.45
Rot. Bonds6

About 7-[5-[(1R,3S,6R)-3,6-dihydroxy-2,2,6-trimethylcyclohexyl]-3-methylpent-2-enoxy]chromen-2-one

7-[5-[(1R,3S,6R)-3,6-dihydroxy-2,2,6-trimethylcyclohexyl]-3-methylpent-2-enoxy]chromen-2-one (PubChem CID 162934463) has the molecular formula C24H32O5 and a molecular weight of 400.52 g/mol. Its IUPAC name is 7-[5-[(1R,3S,6R)-3,6-dihydroxy-2,2,6-trimethylcyclohexyl]-3-methylpent-2-enoxy]chromen-2-one.

Molecular Properties

Compound Name7-[5-[(1R,3S,6R)-3,6-dihydroxy-2,2,6-trimethylcyclohexyl]-3-methylpent-2-enoxy]chromen-2-one
PubChem CID162934463
Molecular FormulaC24H32O5
Molecular Weight400.52 g/mol
Exact Mass400.22
IUPAC Name7-[5-[(1R,3S,6R)-3,6-dihydroxy-2,2,6-trimethylcyclohexyl]-3-methylpent-2-enoxy]chromen-2-one
SMILESCC(=CCOc1ccc2ccc(=O)oc2c1)CC[C@@H]1C(C)(C)[C@@H](O)CC[C@@]1(C)O
InChIInChI=1S/C24H32O5/c1-16(5-9-20-23(2,3)21(25)11-13-24(20,4)27)12-14-28-18-8-6-17-7-10-22(26)29-19(17)15-18/h6-8,10,12,15,20-21,25,27H,5,9,11,13-14H2,1-4H3/t20-,21+,24-/m1/s1
InChIKeyHBYBDKQFQLMBGU-ZFGGDYGUSA-N
XLogP4.45
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.52
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

7-[(E)-5-[(1S,3S,4S)-3,4-dihydroxy-2,2,4-trimethylcyclohexyl]-3-methylpent-2-enoxy]chromen-2-one
CID 122369880
7-[3-methyl-5-[(1R,2S,4R)-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptan-2-yl]pent-2-enoxy]chromen-2-one
CID 162864199
7-[5-(3-hydroxy-2,2-dimethyl-6-methylidenecyclohexyl)-3-methylpent-2-enoxy]chromen-2-one
CID 3531875
7-[5-[(1R,3S)-3-hydroxy-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylpent-2-enoxy]chromen-2-one
CID 57393597
7-[(3R)-5-[(1R,3S,6S)-3,6-dihydroxy-2,2,6-trimethylcyclohexyl]-3-hydroxy-3-methylpentoxy]chromen-2-one
CID 162940368
7-[(2E)-3,7-dimethylocta-2,6-dienoxy]chromen-2-one;7-(3-methylbut-2-enoxy)chromen-2-one
CID 145196276
7-(3,7-dimethyl-6-oxooct-2-enoxy)chromen-2-one
CID 163000554
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
[(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

Frequently Asked Questions

What is the IUPAC name of 7-[5-[(1R,3S,6R)-3,6-dihydroxy-2,2,6-trimethylcyclohexyl]-3-methylpent-2-enoxy]chromen-2-one?
The IUPAC name of 7-[5-[(1R,3S,6R)-3,6-dihydroxy-2,2,6-trimethylcyclohexyl]-3-methylpent-2-enoxy]chromen-2-one (CID 162934463) is 7-[5-[(1R,3S,6R)-3,6-dihydroxy-2,2,6-trimethylcyclohexyl]-3-methylpent-2-enoxy]chromen-2-one.
What is the SMILES notation for 7-[5-[(1R,3S,6R)-3,6-dihydroxy-2,2,6-trimethylcyclohexyl]-3-methylpent-2-enoxy]chromen-2-one?
The canonical SMILES for 7-[5-[(1R,3S,6R)-3,6-dihydroxy-2,2,6-trimethylcyclohexyl]-3-methylpent-2-enoxy]chromen-2-one is CC(=CCOc1ccc2ccc(=O)oc2c1)CC[C@@H]1C(C)(C)[C@@H](O)CC[C@@]1(C)O.
What is the InChIKey of 7-[5-[(1R,3S,6R)-3,6-dihydroxy-2,2,6-trimethylcyclohexyl]-3-methylpent-2-enoxy]chromen-2-one?
The InChIKey is HBYBDKQFQLMBGU-ZFGGDYGUSA-N. The full InChI is InChI=1S/C24H32O5/c1-16(5-9-20-23(2,3)21(25)11-13-24(20,4)27)12-14-28-18-8-6-17-7-10-22(26)29-19(17)15-18/h6-8,10,12,15,20-21,25,27H,5,9,11,13-14H2,1-4H3/t20-,21+,24-/m1/s1.
What are the key properties of 7-[5-[(1R,3S,6R)-3,6-dihydroxy-2,2,6-trimethylcyclohexyl]-3-methylpent-2-enoxy]chromen-2-one?
7-[5-[(1R,3S,6R)-3,6-dihydroxy-2,2,6-trimethylcyclohexyl]-3-methylpent-2-enoxy]chromen-2-one has a molecular weight of 400.52 g/mol, XLogP of 4.45, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[5-[(1R,3S,6R)-3,6-dihydroxy-2,2,6-trimethylcyclohexyl]-3-methylpent-2-enoxy]chromen-2-one is sourced from PubChem (CID 162934463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).