(2R,3R,4R)-2-heptyl-4-hydroxy-3-[(3R,4R)-3-hydroxy-4-methoxy-4-methyloct-1-enyl]cyclopentan-1-one

C22H40O4 — CID 57255802

IUPAC(2R,3R,4R)-2-heptyl-4-hydroxy-3-[(3R,4R)-3-hydroxy-4-methoxy-4-methyloct-1-enyl]cyclopentan-1-one
SMILESCCCCCCC[C@H]1C(=O)C[C@@H](O)[C@@H]1C=C[C@@H](O)[C@@](C)(CCCC)OC
InChIInChI=1S/C22H40O4/c1-5-7-9-10-11-12-17-18(20(24)16-19(17)23)13-14-21(25)22(3,26-4)15-8-6-2/h13-14,17-18,20-21,24-25H,5-12,15-16H2,1-4H3/t17-,18-,20-,21-,22-/m1/s1
InChIKeyGEVVDBWYPDSYDP-ISMARYCFSA-N
MW368.56 g/mol
LogP4.43
Rot. Bonds13

About (2R,3R,4R)-2-heptyl-4-hydroxy-3-[(3R,4R)-3-hydroxy-4-methoxy-4-methyloct-1-enyl]cyclopentan-1-one

(2R,3R,4R)-2-heptyl-4-hydroxy-3-[(3R,4R)-3-hydroxy-4-methoxy-4-methyloct-1-enyl]cyclopentan-1-one (PubChem CID 57255802) has the molecular formula C22H40O4 and a molecular weight of 368.56 g/mol. Its IUPAC name is (2R,3R,4R)-2-heptyl-4-hydroxy-3-[(3R,4R)-3-hydroxy-4-methoxy-4-methyloct-1-enyl]cyclopentan-1-one.

Molecular Properties

Compound Name(2R,3R,4R)-2-heptyl-4-hydroxy-3-[(3R,4R)-3-hydroxy-4-methoxy-4-methyloct-1-enyl]cyclopentan-1-one
PubChem CID57255802
Molecular FormulaC22H40O4
Molecular Weight368.56 g/mol
Exact Mass368.29
IUPAC Name(2R,3R,4R)-2-heptyl-4-hydroxy-3-[(3R,4R)-3-hydroxy-4-methoxy-4-methyloct-1-enyl]cyclopentan-1-one
SMILESCCCCCCC[C@H]1C(=O)C[C@@H](O)[C@@H]1C=C[C@@H](O)[C@@](C)(CCCC)OC
InChIInChI=1S/C22H40O4/c1-5-7-9-10-11-12-17-18(20(24)16-19(17)23)13-14-21(25)22(3,26-4)15-8-6-2/h13-14,17-18,20-21,24-25H,5-12,15-16H2,1-4H3/t17-,18-,20-,21-,22-/m1/s1
InChIKeyGEVVDBWYPDSYDP-ISMARYCFSA-N
XLogP4.43
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.56
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R)-2-heptyl-4-hydroxy-3-[(3R,4R)-3-hydroxy-4-methoxy-4-methyloct-1-enyl]cyclopentan-1-one?
The IUPAC name of (2R,3R,4R)-2-heptyl-4-hydroxy-3-[(3R,4R)-3-hydroxy-4-methoxy-4-methyloct-1-enyl]cyclopentan-1-one (CID 57255802) is (2R,3R,4R)-2-heptyl-4-hydroxy-3-[(3R,4R)-3-hydroxy-4-methoxy-4-methyloct-1-enyl]cyclopentan-1-one.
What is the SMILES notation for (2R,3R,4R)-2-heptyl-4-hydroxy-3-[(3R,4R)-3-hydroxy-4-methoxy-4-methyloct-1-enyl]cyclopentan-1-one?
The canonical SMILES for (2R,3R,4R)-2-heptyl-4-hydroxy-3-[(3R,4R)-3-hydroxy-4-methoxy-4-methyloct-1-enyl]cyclopentan-1-one is CCCCCCC[C@H]1C(=O)C[C@@H](O)[C@@H]1C=C[C@@H](O)[C@@](C)(CCCC)OC.
What is the InChIKey of (2R,3R,4R)-2-heptyl-4-hydroxy-3-[(3R,4R)-3-hydroxy-4-methoxy-4-methyloct-1-enyl]cyclopentan-1-one?
The InChIKey is GEVVDBWYPDSYDP-ISMARYCFSA-N. The full InChI is InChI=1S/C22H40O4/c1-5-7-9-10-11-12-17-18(20(24)16-19(17)23)13-14-21(25)22(3,26-4)15-8-6-2/h13-14,17-18,20-21,24-25H,5-12,15-16H2,1-4H3/t17-,18-,20-,21-,22-/m1/s1.
What are the key properties of (2R,3R,4R)-2-heptyl-4-hydroxy-3-[(3R,4R)-3-hydroxy-4-methoxy-4-methyloct-1-enyl]cyclopentan-1-one?
(2R,3R,4R)-2-heptyl-4-hydroxy-3-[(3R,4R)-3-hydroxy-4-methoxy-4-methyloct-1-enyl]cyclopentan-1-one has a molecular weight of 368.56 g/mol, XLogP of 4.43, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R)-2-heptyl-4-hydroxy-3-[(3R,4R)-3-hydroxy-4-methoxy-4-methyloct-1-enyl]cyclopentan-1-one is sourced from PubChem (CID 57255802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).