(4R)-3,4-dihydroxy-2-[[(1S,5R)-5-hydroxy-2-[(2Z,5E)-7-hydroxy-6-methylhepta-2,5-dien-2-yl]-5-methylcyclopent-2-en-1-yl]methyl]cyclohex-2-en-1-one

C21H30O5 — CID 162878552

IUPAC(4R)-3,4-dihydroxy-2-[[(1S,5R)-5-hydroxy-2-[(2Z,5E)-7-hydroxy-6-methylhepta-2,5-dien-2-yl]-5-methylcyclopent-2-en-1-yl]methyl]cyclohex-2-en-1-one
SMILESC/C(=C/C/C=C(\C)CO)C1=CC[C@@](C)(O)[C@H]1CC1=C(O)[C@H](O)CCC1=O
InChIInChI=1S/C21H30O5/c1-13(12-22)5-4-6-14(2)15-9-10-21(3,26)17(15)11-16-18(23)7-8-19(24)20(16)25/h5-6,9,17,19,22,24-26H,4,7-8,10-12H2,1-3H3/b13-5+,14-6-/t17-,19+,21+/m0/s1
InChIKeyQRYXQJUTSISTPF-RLKCODGPSA-N
MW362.47 g/mol
LogP2.88
Rot. Bonds6

About (4R)-3,4-dihydroxy-2-[[(1S,5R)-5-hydroxy-2-[(2Z,5E)-7-hydroxy-6-methylhepta-2,5-dien-2-yl]-5-methylcyclopent-2-en-1-yl]methyl]cyclohex-2-en-1-one

(4R)-3,4-dihydroxy-2-[[(1S,5R)-5-hydroxy-2-[(2Z,5E)-7-hydroxy-6-methylhepta-2,5-dien-2-yl]-5-methylcyclopent-2-en-1-yl]methyl]cyclohex-2-en-1-one (PubChem CID 162878552) has the molecular formula C21H30O5 and a molecular weight of 362.47 g/mol. Its IUPAC name is (4R)-3,4-dihydroxy-2-[[(1S,5R)-5-hydroxy-2-[(2Z,5E)-7-hydroxy-6-methylhepta-2,5-dien-2-yl]-5-methylcyclopent-2-en-1-yl]methyl]cyclohex-2-en-1-one.

Molecular Properties

Compound Name(4R)-3,4-dihydroxy-2-[[(1S,5R)-5-hydroxy-2-[(2Z,5E)-7-hydroxy-6-methylhepta-2,5-dien-2-yl]-5-methylcyclopent-2-en-1-yl]methyl]cyclohex-2-en-1-one
PubChem CID162878552
Molecular FormulaC21H30O5
Molecular Weight362.47 g/mol
Exact Mass362.21
IUPAC Name(4R)-3,4-dihydroxy-2-[[(1S,5R)-5-hydroxy-2-[(2Z,5E)-7-hydroxy-6-methylhepta-2,5-dien-2-yl]-5-methylcyclopent-2-en-1-yl]methyl]cyclohex-2-en-1-one
SMILESC/C(=C/C/C=C(\C)CO)C1=CC[C@@](C)(O)[C@H]1CC1=C(O)[C@H](O)CCC1=O
InChIInChI=1S/C21H30O5/c1-13(12-22)5-4-6-14(2)15-9-10-21(3,26)17(15)11-16-18(23)7-8-19(24)20(16)25/h5-6,9,17,19,22,24-26H,4,7-8,10-12H2,1-3H3/b13-5+,14-6-/t17-,19+,21+/m0/s1
InChIKeyQRYXQJUTSISTPF-RLKCODGPSA-N
XLogP2.88
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 52.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (4R)-3,4-dihydroxy-2-[[(1S,5R)-5-hydroxy-2-[(2Z,5E)-7-hydroxy-6-methylhepta-2,5-dien-2-yl]-5-methylcyclopent-2-en-1-yl]methyl]cyclohex-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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,5R)-5-hydroxy-2-[(2Z,5E)-7-hydroxy-6-methylhepta-2,5-dien-2-yl]-5-methylcyclopent-2-en-1-yl]methyl]cyclohex-2-en-1-one?
The IUPAC name of (4R)-3,4-dihydroxy-2-[[(1S,5R)-5-hydroxy-2-[(2Z,5E)-7-hydroxy-6-methylhepta-2,5-dien-2-yl]-5-methylcyclopent-2-en-1-yl]methyl]cyclohex-2-en-1-one (CID 162878552) is (4R)-3,4-dihydroxy-2-[[(1S,5R)-5-hydroxy-2-[(2Z,5E)-7-hydroxy-6-methylhepta-2,5-dien-2-yl]-5-methylcyclopent-2-en-1-yl]methyl]cyclohex-2-en-1-one.
What is the SMILES notation for (4R)-3,4-dihydroxy-2-[[(1S,5R)-5-hydroxy-2-[(2Z,5E)-7-hydroxy-6-methylhepta-2,5-dien-2-yl]-5-methylcyclopent-2-en-1-yl]methyl]cyclohex-2-en-1-one?
The canonical SMILES for (4R)-3,4-dihydroxy-2-[[(1S,5R)-5-hydroxy-2-[(2Z,5E)-7-hydroxy-6-methylhepta-2,5-dien-2-yl]-5-methylcyclopent-2-en-1-yl]methyl]cyclohex-2-en-1-one is C/C(=C/C/C=C(\C)CO)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,5R)-5-hydroxy-2-[(2Z,5E)-7-hydroxy-6-methylhepta-2,5-dien-2-yl]-5-methylcyclopent-2-en-1-yl]methyl]cyclohex-2-en-1-one?
The InChIKey is QRYXQJUTSISTPF-RLKCODGPSA-N. The full InChI is InChI=1S/C21H30O5/c1-13(12-22)5-4-6-14(2)15-9-10-21(3,26)17(15)11-16-18(23)7-8-19(24)20(16)25/h5-6,9,17,19,22,24-26H,4,7-8,10-12H2,1-3H3/b13-5+,14-6-/t17-,19+,21+/m0/s1.
What are the key properties of (4R)-3,4-dihydroxy-2-[[(1S,5R)-5-hydroxy-2-[(2Z,5E)-7-hydroxy-6-methylhepta-2,5-dien-2-yl]-5-methylcyclopent-2-en-1-yl]methyl]cyclohex-2-en-1-one?
(4R)-3,4-dihydroxy-2-[[(1S,5R)-5-hydroxy-2-[(2Z,5E)-7-hydroxy-6-methylhepta-2,5-dien-2-yl]-5-methylcyclopent-2-en-1-yl]methyl]cyclohex-2-en-1-one has a molecular weight of 362.47 g/mol, XLogP of 2.88, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-3,4-dihydroxy-2-[[(1S,5R)-5-hydroxy-2-[(2Z,5E)-7-hydroxy-6-methylhepta-2,5-dien-2-yl]-5-methylcyclopent-2-en-1-yl]methyl]cyclohex-2-en-1-one is sourced from PubChem (CID 162878552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).