(1R,3S,4R,5R)-4-[(2Z,4E)-7-hydroxyhepta-2,4-dienyl]-5-[(1E,3S,4Z)-3-hydroxy-3-methylocta-1,4-dienyl]cyclopentane-1,3-diol

C21H34O4 — CID 6447673

IUPAC(1R,3S,4R,5R)-4-[(2Z,4E)-7-hydroxyhepta-2,4-dienyl]-5-[(1E,3S,4Z)-3-hydroxy-3-methylocta-1,4-dienyl]cyclopentane-1,3-diol
SMILESCCC/C=C\[C@](C)(O)/C=C/[C@@H]1[C@@H](C/C=C\C=C\CCO)[C@@H](O)C[C@H]1O
InChIInChI=1S/C21H34O4/c1-3-4-9-13-21(2,25)14-12-18-17(19(23)16-20(18)24)11-8-6-5-7-10-15-22/h5-9,12-14,17-20,22-25H,3-4,10-11,15-16H2,1-2H3/b7-5+,8-6-,13-9-,14-12+/t17-,18-,19+,20-,21+/m1/s1
InChIKeyBEYRBURXOKCTSQ-FFBYMYMXSA-N
MW350.50 g/mol
LogP2.89
Rot. Bonds10

About (1R,3S,4R,5R)-4-[(2Z,4E)-7-hydroxyhepta-2,4-dienyl]-5-[(1E,3S,4Z)-3-hydroxy-3-methylocta-1,4-dienyl]cyclopentane-1,3-diol

(1R,3S,4R,5R)-4-[(2Z,4E)-7-hydroxyhepta-2,4-dienyl]-5-[(1E,3S,4Z)-3-hydroxy-3-methylocta-1,4-dienyl]cyclopentane-1,3-diol (PubChem CID 6447673) has the molecular formula C21H34O4 and a molecular weight of 350.50 g/mol. Its IUPAC name is (1R,3S,4R,5R)-4-[(2Z,4E)-7-hydroxyhepta-2,4-dienyl]-5-[(1E,3S,4Z)-3-hydroxy-3-methylocta-1,4-dienyl]cyclopentane-1,3-diol.

Molecular Properties

Compound Name(1R,3S,4R,5R)-4-[(2Z,4E)-7-hydroxyhepta-2,4-dienyl]-5-[(1E,3S,4Z)-3-hydroxy-3-methylocta-1,4-dienyl]cyclopentane-1,3-diol
PubChem CID6447673
Molecular FormulaC21H34O4
Molecular Weight350.50 g/mol
Exact Mass350.25
IUPAC Name(1R,3S,4R,5R)-4-[(2Z,4E)-7-hydroxyhepta-2,4-dienyl]-5-[(1E,3S,4Z)-3-hydroxy-3-methylocta-1,4-dienyl]cyclopentane-1,3-diol
SMILESCCC/C=C\[C@](C)(O)/C=C/[C@@H]1[C@@H](C/C=C\C=C\CCO)[C@@H](O)C[C@H]1O
InChIInChI=1S/C21H34O4/c1-3-4-9-13-21(2,25)14-12-18-17(19(23)16-20(18)24)11-8-6-5-7-10-15-22/h5-9,12-14,17-20,22-25H,3-4,10-11,15-16H2,1-2H3/b7-5+,8-6-,13-9-,14-12+/t17-,18-,19+,20-,21+/m1/s1
InChIKeyBEYRBURXOKCTSQ-FFBYMYMXSA-N
XLogP2.89
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.50
LogP ≤ 52.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,4R,5R)-4-[(2Z,4E)-7-hydroxyhepta-2,4-dienyl]-5-[(1E,3S,4Z)-3-hydroxy-3-methylocta-1,4-dienyl]cyclopentane-1,3-diol?
The IUPAC name of (1R,3S,4R,5R)-4-[(2Z,4E)-7-hydroxyhepta-2,4-dienyl]-5-[(1E,3S,4Z)-3-hydroxy-3-methylocta-1,4-dienyl]cyclopentane-1,3-diol (CID 6447673) is (1R,3S,4R,5R)-4-[(2Z,4E)-7-hydroxyhepta-2,4-dienyl]-5-[(1E,3S,4Z)-3-hydroxy-3-methylocta-1,4-dienyl]cyclopentane-1,3-diol.
What is the SMILES notation for (1R,3S,4R,5R)-4-[(2Z,4E)-7-hydroxyhepta-2,4-dienyl]-5-[(1E,3S,4Z)-3-hydroxy-3-methylocta-1,4-dienyl]cyclopentane-1,3-diol?
The canonical SMILES for (1R,3S,4R,5R)-4-[(2Z,4E)-7-hydroxyhepta-2,4-dienyl]-5-[(1E,3S,4Z)-3-hydroxy-3-methylocta-1,4-dienyl]cyclopentane-1,3-diol is CCC/C=C\[C@](C)(O)/C=C/[C@@H]1[C@@H](C/C=C\C=C\CCO)[C@@H](O)C[C@H]1O.
What is the InChIKey of (1R,3S,4R,5R)-4-[(2Z,4E)-7-hydroxyhepta-2,4-dienyl]-5-[(1E,3S,4Z)-3-hydroxy-3-methylocta-1,4-dienyl]cyclopentane-1,3-diol?
The InChIKey is BEYRBURXOKCTSQ-FFBYMYMXSA-N. The full InChI is InChI=1S/C21H34O4/c1-3-4-9-13-21(2,25)14-12-18-17(19(23)16-20(18)24)11-8-6-5-7-10-15-22/h5-9,12-14,17-20,22-25H,3-4,10-11,15-16H2,1-2H3/b7-5+,8-6-,13-9-,14-12+/t17-,18-,19+,20-,21+/m1/s1.
What are the key properties of (1R,3S,4R,5R)-4-[(2Z,4E)-7-hydroxyhepta-2,4-dienyl]-5-[(1E,3S,4Z)-3-hydroxy-3-methylocta-1,4-dienyl]cyclopentane-1,3-diol?
(1R,3S,4R,5R)-4-[(2Z,4E)-7-hydroxyhepta-2,4-dienyl]-5-[(1E,3S,4Z)-3-hydroxy-3-methylocta-1,4-dienyl]cyclopentane-1,3-diol has a molecular weight of 350.50 g/mol, XLogP of 2.89, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,4R,5R)-4-[(2Z,4E)-7-hydroxyhepta-2,4-dienyl]-5-[(1E,3S,4Z)-3-hydroxy-3-methylocta-1,4-dienyl]cyclopentane-1,3-diol is sourced from PubChem (CID 6447673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).