(4R)-3,4-dihydroxy-2-[[(1S,5S)-5-hydroxy-5-methyl-2-[(2Z)-6-methylhepta-2,5-dien-2-yl]cyclopent-2-en-1-yl]methyl]cyclohex-2-en-1-one

C21H30O4 — CID 163049609

IUPAC(4R)-3,4-dihydroxy-2-[[(1S,5S)-5-hydroxy-5-methyl-2-[(2Z)-6-methylhepta-2,5-dien-2-yl]cyclopent-2-en-1-yl]methyl]cyclohex-2-en-1-one
SMILESCC(C)=CC/C=C(/C)C1=CC[C@](C)(O)[C@H]1CC1=C(O)[C@H](O)CCC1=O
InChIInChI=1S/C21H30O4/c1-13(2)6-5-7-14(3)15-10-11-21(4,25)17(15)12-16-18(22)8-9-19(23)20(16)24/h6-7,10,17,19,23-25H,5,8-9,11-12H2,1-4H3/b14-7-/t17-,19+,21-/m0/s1
InChIKeyWMTFXMUALXFFOA-FVSJHUSMSA-N
MW346.47 g/mol
LogP3.91
Rot. Bonds5

About (4R)-3,4-dihydroxy-2-[[(1S,5S)-5-hydroxy-5-methyl-2-[(2Z)-6-methylhepta-2,5-dien-2-yl]cyclopent-2-en-1-yl]methyl]cyclohex-2-en-1-one

(4R)-3,4-dihydroxy-2-[[(1S,5S)-5-hydroxy-5-methyl-2-[(2Z)-6-methylhepta-2,5-dien-2-yl]cyclopent-2-en-1-yl]methyl]cyclohex-2-en-1-one (PubChem CID 163049609) has the molecular formula C21H30O4 and a molecular weight of 346.47 g/mol. Its IUPAC name is (4R)-3,4-dihydroxy-2-[[(1S,5S)-5-hydroxy-5-methyl-2-[(2Z)-6-methylhepta-2,5-dien-2-yl]cyclopent-2-en-1-yl]methyl]cyclohex-2-en-1-one.

Molecular Properties

Compound Name(4R)-3,4-dihydroxy-2-[[(1S,5S)-5-hydroxy-5-methyl-2-[(2Z)-6-methylhepta-2,5-dien-2-yl]cyclopent-2-en-1-yl]methyl]cyclohex-2-en-1-one
PubChem CID163049609
Molecular FormulaC21H30O4
Molecular Weight346.47 g/mol
Exact Mass346.21
IUPAC Name(4R)-3,4-dihydroxy-2-[[(1S,5S)-5-hydroxy-5-methyl-2-[(2Z)-6-methylhepta-2,5-dien-2-yl]cyclopent-2-en-1-yl]methyl]cyclohex-2-en-1-one
SMILESCC(C)=CC/C=C(/C)C1=CC[C@](C)(O)[C@H]1CC1=C(O)[C@H](O)CCC1=O
InChIInChI=1S/C21H30O4/c1-13(2)6-5-7-14(3)15-10-11-21(4,25)17(15)12-16-18(22)8-9-19(23)20(16)24/h6-7,10,17,19,23-25H,5,8-9,11-12H2,1-4H3/b14-7-/t17-,19+,21-/m0/s1
InChIKeyWMTFXMUALXFFOA-FVSJHUSMSA-N
XLogP3.91
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 53.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4R)-3,4-dihydroxy-2-[[(1S,5S)-5-hydroxy-5-methyl-2-[(2Z)-6-methylhepta-2,5-dien-2-yl]cyclopent-2-en-1-yl]methyl]cyclohex-2-en-1-one with MolForge

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Related Compounds

Bisacurone
CID 14287397
6-(4,5-Dihydroxy-4-methylcyclohex-2-EN-1-YL)-2-methylhept-2-EN-4-one
CID 14287395
Heyneanone A
CID 71578079
Heyneanones C
CID 71578080
Heyneanone B
CID 71578637
Demethylpremithracinone
CID 90659255
Tricycloalternarene 3a
CID 15720100
Tricycloalternarene 6a
CID 100943921
Tricycloalternarene 1a
CID 101936006
(2E,6S,7R,8R)-7,8-dihydroxy-3-methyl-9-methylidene-6-propan-2-ylcyclodec-2-en-1-one
CID 162874854
Bisacurone A
CID 14287398
Bca 2
CID 23983649

Frequently Asked Questions

What is the IUPAC name of (4R)-3,4-dihydroxy-2-[[(1S,5S)-5-hydroxy-5-methyl-2-[(2Z)-6-methylhepta-2,5-dien-2-yl]cyclopent-2-en-1-yl]methyl]cyclohex-2-en-1-one?
The IUPAC name of (4R)-3,4-dihydroxy-2-[[(1S,5S)-5-hydroxy-5-methyl-2-[(2Z)-6-methylhepta-2,5-dien-2-yl]cyclopent-2-en-1-yl]methyl]cyclohex-2-en-1-one (CID 163049609) is (4R)-3,4-dihydroxy-2-[[(1S,5S)-5-hydroxy-5-methyl-2-[(2Z)-6-methylhepta-2,5-dien-2-yl]cyclopent-2-en-1-yl]methyl]cyclohex-2-en-1-one.
What is the SMILES notation for (4R)-3,4-dihydroxy-2-[[(1S,5S)-5-hydroxy-5-methyl-2-[(2Z)-6-methylhepta-2,5-dien-2-yl]cyclopent-2-en-1-yl]methyl]cyclohex-2-en-1-one?
The canonical SMILES for (4R)-3,4-dihydroxy-2-[[(1S,5S)-5-hydroxy-5-methyl-2-[(2Z)-6-methylhepta-2,5-dien-2-yl]cyclopent-2-en-1-yl]methyl]cyclohex-2-en-1-one is CC(C)=CC/C=C(/C)C1=CC[C@](C)(O)[C@H]1CC1=C(O)[C@H](O)CCC1=O.
What is the InChIKey of (4R)-3,4-dihydroxy-2-[[(1S,5S)-5-hydroxy-5-methyl-2-[(2Z)-6-methylhepta-2,5-dien-2-yl]cyclopent-2-en-1-yl]methyl]cyclohex-2-en-1-one?
The InChIKey is WMTFXMUALXFFOA-FVSJHUSMSA-N. The full InChI is InChI=1S/C21H30O4/c1-13(2)6-5-7-14(3)15-10-11-21(4,25)17(15)12-16-18(22)8-9-19(23)20(16)24/h6-7,10,17,19,23-25H,5,8-9,11-12H2,1-4H3/b14-7-/t17-,19+,21-/m0/s1.
What are the key properties of (4R)-3,4-dihydroxy-2-[[(1S,5S)-5-hydroxy-5-methyl-2-[(2Z)-6-methylhepta-2,5-dien-2-yl]cyclopent-2-en-1-yl]methyl]cyclohex-2-en-1-one?
(4R)-3,4-dihydroxy-2-[[(1S,5S)-5-hydroxy-5-methyl-2-[(2Z)-6-methylhepta-2,5-dien-2-yl]cyclopent-2-en-1-yl]methyl]cyclohex-2-en-1-one has a molecular weight of 346.47 g/mol, XLogP of 3.91, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-3,4-dihydroxy-2-[[(1S,5S)-5-hydroxy-5-methyl-2-[(2Z)-6-methylhepta-2,5-dien-2-yl]cyclopent-2-en-1-yl]methyl]cyclohex-2-en-1-one is sourced from PubChem (CID 163049609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).