(1S,2R,3R,5S)-5-hydroxy-3-[(2Z)-6-methylhepta-2,5-dien-2-yl]-2-[(1S,2R)-2-methyl-5-oxocyclopent-3-en-1-yl]cyclopentane-1-carbaldehyde

C20H28O3 — CID 23427036

IUPAC(1S,2R,3R,5S)-5-hydroxy-3-[(2Z)-6-methylhepta-2,5-dien-2-yl]-2-[(1S,2R)-2-methyl-5-oxocyclopent-3-en-1-yl]cyclopentane-1-carbaldehyde
SMILESCC(C)=CC/C=C(/C)[C@@H]1C[C@H](O)[C@@H](C=O)[C@@H]1[C@H]1C(=O)C=C[C@H]1C
InChIInChI=1S/C20H28O3/c1-12(2)6-5-7-13(3)15-10-18(23)16(11-21)20(15)19-14(4)8-9-17(19)22/h6-9,11,14-16,18-20,23H,5,10H2,1-4H3/b13-7-/t14-,15+,16-,18+,19-,20-/m1/s1
InChIKeyHBKBJDDONUOQOC-BTEBGSKGSA-N
MW316.44 g/mol
LogP3.49
Rot. Bonds5

About (1S,2R,3R,5S)-5-hydroxy-3-[(2Z)-6-methylhepta-2,5-dien-2-yl]-2-[(1S,2R)-2-methyl-5-oxocyclopent-3-en-1-yl]cyclopentane-1-carbaldehyde

(1S,2R,3R,5S)-5-hydroxy-3-[(2Z)-6-methylhepta-2,5-dien-2-yl]-2-[(1S,2R)-2-methyl-5-oxocyclopent-3-en-1-yl]cyclopentane-1-carbaldehyde (PubChem CID 23427036) has the molecular formula C20H28O3 and a molecular weight of 316.44 g/mol. Its IUPAC name is (1S,2R,3R,5S)-5-hydroxy-3-[(2Z)-6-methylhepta-2,5-dien-2-yl]-2-[(1S,2R)-2-methyl-5-oxocyclopent-3-en-1-yl]cyclopentane-1-carbaldehyde.

Molecular Properties

Compound Name(1S,2R,3R,5S)-5-hydroxy-3-[(2Z)-6-methylhepta-2,5-dien-2-yl]-2-[(1S,2R)-2-methyl-5-oxocyclopent-3-en-1-yl]cyclopentane-1-carbaldehyde
PubChem CID23427036
Molecular FormulaC20H28O3
Molecular Weight316.44 g/mol
Exact Mass316.20
IUPAC Name(1S,2R,3R,5S)-5-hydroxy-3-[(2Z)-6-methylhepta-2,5-dien-2-yl]-2-[(1S,2R)-2-methyl-5-oxocyclopent-3-en-1-yl]cyclopentane-1-carbaldehyde
SMILESCC(C)=CC/C=C(/C)[C@@H]1C[C@H](O)[C@@H](C=O)[C@@H]1[C@H]1C(=O)C=C[C@H]1C
InChIInChI=1S/C20H28O3/c1-12(2)6-5-7-13(3)15-10-18(23)16(11-21)20(15)19-14(4)8-9-17(19)22/h6-9,11,14-16,18-20,23H,5,10H2,1-4H3/b13-7-/t14-,15+,16-,18+,19-,20-/m1/s1
InChIKeyHBKBJDDONUOQOC-BTEBGSKGSA-N
XLogP3.49
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,5S)-5-hydroxy-3-[(2Z)-6-methylhepta-2,5-dien-2-yl]-2-[(1S,2R)-2-methyl-5-oxocyclopent-3-en-1-yl]cyclopentane-1-carbaldehyde?
The IUPAC name of (1S,2R,3R,5S)-5-hydroxy-3-[(2Z)-6-methylhepta-2,5-dien-2-yl]-2-[(1S,2R)-2-methyl-5-oxocyclopent-3-en-1-yl]cyclopentane-1-carbaldehyde (CID 23427036) is (1S,2R,3R,5S)-5-hydroxy-3-[(2Z)-6-methylhepta-2,5-dien-2-yl]-2-[(1S,2R)-2-methyl-5-oxocyclopent-3-en-1-yl]cyclopentane-1-carbaldehyde.
What is the SMILES notation for (1S,2R,3R,5S)-5-hydroxy-3-[(2Z)-6-methylhepta-2,5-dien-2-yl]-2-[(1S,2R)-2-methyl-5-oxocyclopent-3-en-1-yl]cyclopentane-1-carbaldehyde?
The canonical SMILES for (1S,2R,3R,5S)-5-hydroxy-3-[(2Z)-6-methylhepta-2,5-dien-2-yl]-2-[(1S,2R)-2-methyl-5-oxocyclopent-3-en-1-yl]cyclopentane-1-carbaldehyde is CC(C)=CC/C=C(/C)[C@@H]1C[C@H](O)[C@@H](C=O)[C@@H]1[C@H]1C(=O)C=C[C@H]1C.
What is the InChIKey of (1S,2R,3R,5S)-5-hydroxy-3-[(2Z)-6-methylhepta-2,5-dien-2-yl]-2-[(1S,2R)-2-methyl-5-oxocyclopent-3-en-1-yl]cyclopentane-1-carbaldehyde?
The InChIKey is HBKBJDDONUOQOC-BTEBGSKGSA-N. The full InChI is InChI=1S/C20H28O3/c1-12(2)6-5-7-13(3)15-10-18(23)16(11-21)20(15)19-14(4)8-9-17(19)22/h6-9,11,14-16,18-20,23H,5,10H2,1-4H3/b13-7-/t14-,15+,16-,18+,19-,20-/m1/s1.
What are the key properties of (1S,2R,3R,5S)-5-hydroxy-3-[(2Z)-6-methylhepta-2,5-dien-2-yl]-2-[(1S,2R)-2-methyl-5-oxocyclopent-3-en-1-yl]cyclopentane-1-carbaldehyde?
(1S,2R,3R,5S)-5-hydroxy-3-[(2Z)-6-methylhepta-2,5-dien-2-yl]-2-[(1S,2R)-2-methyl-5-oxocyclopent-3-en-1-yl]cyclopentane-1-carbaldehyde has a molecular weight of 316.44 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,5S)-5-hydroxy-3-[(2Z)-6-methylhepta-2,5-dien-2-yl]-2-[(1S,2R)-2-methyl-5-oxocyclopent-3-en-1-yl]cyclopentane-1-carbaldehyde is sourced from PubChem (CID 23427036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).