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

C21H34O5 — CID 162919768

IUPAC(4R)-3,4-dihydroxy-2-[[(1R,5S)-5-hydroxy-2-[(2R,6S)-7-hydroxy-6-methylheptan-2-yl]-5-methylcyclopent-2-en-1-yl]methyl]cyclohex-2-en-1-one
SMILESC[C@H](CO)CCC[C@@H](C)C1=CC[C@](C)(O)[C@@H]1CC1=C(O)[C@H](O)CCC1=O
InChIInChI=1S/C21H34O5/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/h9,13-14,17,19,22,24-26H,4-8,10-12H2,1-3H3/t13-,14+,17+,19+,21-/m0/s1
InChIKeyPCLCDPVEEFVAAQ-UCHFETIBSA-N
MW366.50 g/mol
LogP3.04
Rot. Bonds8

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

(4R)-3,4-dihydroxy-2-[[(1R,5S)-5-hydroxy-2-[(2R,6S)-7-hydroxy-6-methylheptan-2-yl]-5-methylcyclopent-2-en-1-yl]methyl]cyclohex-2-en-1-one (PubChem CID 162919768) has the molecular formula C21H34O5 and a molecular weight of 366.50 g/mol. Its IUPAC name is (4R)-3,4-dihydroxy-2-[[(1R,5S)-5-hydroxy-2-[(2R,6S)-7-hydroxy-6-methylheptan-2-yl]-5-methylcyclopent-2-en-1-yl]methyl]cyclohex-2-en-1-one.

Molecular Properties

Compound Name(4R)-3,4-dihydroxy-2-[[(1R,5S)-5-hydroxy-2-[(2R,6S)-7-hydroxy-6-methylheptan-2-yl]-5-methylcyclopent-2-en-1-yl]methyl]cyclohex-2-en-1-one
PubChem CID162919768
Molecular FormulaC21H34O5
Molecular Weight366.50 g/mol
Exact Mass366.24
IUPAC Name(4R)-3,4-dihydroxy-2-[[(1R,5S)-5-hydroxy-2-[(2R,6S)-7-hydroxy-6-methylheptan-2-yl]-5-methylcyclopent-2-en-1-yl]methyl]cyclohex-2-en-1-one
SMILESC[C@H](CO)CCC[C@@H](C)C1=CC[C@](C)(O)[C@@H]1CC1=C(O)[C@H](O)CCC1=O
InChIInChI=1S/C21H34O5/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/h9,13-14,17,19,22,24-26H,4-8,10-12H2,1-3H3/t13-,14+,17+,19+,21-/m0/s1
InChIKeyPCLCDPVEEFVAAQ-UCHFETIBSA-N
XLogP3.04
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.50
LogP ≤ 53.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4R)-3,4-dihydroxy-2-[[(1R,5S)-5-hydroxy-2-[(2R,6S)-7-hydroxy-6-methylheptan-2-yl]-5-methylcyclopent-2-en-1-yl]methyl]cyclohex-2-en-1-one?
The IUPAC name of (4R)-3,4-dihydroxy-2-[[(1R,5S)-5-hydroxy-2-[(2R,6S)-7-hydroxy-6-methylheptan-2-yl]-5-methylcyclopent-2-en-1-yl]methyl]cyclohex-2-en-1-one (CID 162919768) is (4R)-3,4-dihydroxy-2-[[(1R,5S)-5-hydroxy-2-[(2R,6S)-7-hydroxy-6-methylheptan-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-[[(1R,5S)-5-hydroxy-2-[(2R,6S)-7-hydroxy-6-methylheptan-2-yl]-5-methylcyclopent-2-en-1-yl]methyl]cyclohex-2-en-1-one?
The canonical SMILES for (4R)-3,4-dihydroxy-2-[[(1R,5S)-5-hydroxy-2-[(2R,6S)-7-hydroxy-6-methylheptan-2-yl]-5-methylcyclopent-2-en-1-yl]methyl]cyclohex-2-en-1-one is C[C@H](CO)CCC[C@@H](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-[[(1R,5S)-5-hydroxy-2-[(2R,6S)-7-hydroxy-6-methylheptan-2-yl]-5-methylcyclopent-2-en-1-yl]methyl]cyclohex-2-en-1-one?
The InChIKey is PCLCDPVEEFVAAQ-UCHFETIBSA-N. The full InChI is InChI=1S/C21H34O5/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/h9,13-14,17,19,22,24-26H,4-8,10-12H2,1-3H3/t13-,14+,17+,19+,21-/m0/s1.
What are the key properties of (4R)-3,4-dihydroxy-2-[[(1R,5S)-5-hydroxy-2-[(2R,6S)-7-hydroxy-6-methylheptan-2-yl]-5-methylcyclopent-2-en-1-yl]methyl]cyclohex-2-en-1-one?
(4R)-3,4-dihydroxy-2-[[(1R,5S)-5-hydroxy-2-[(2R,6S)-7-hydroxy-6-methylheptan-2-yl]-5-methylcyclopent-2-en-1-yl]methyl]cyclohex-2-en-1-one has a molecular weight of 366.50 g/mol, XLogP of 3.04, 8 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-[[(1R,5S)-5-hydroxy-2-[(2R,6S)-7-hydroxy-6-methylheptan-2-yl]-5-methylcyclopent-2-en-1-yl]methyl]cyclohex-2-en-1-one is sourced from PubChem (CID 162919768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).