(2R,3R,4R)-3-[(E,3S)-3-(3-bicyclo[3.2.0]heptanyl)-3-hydroxyprop-1-enyl]-4-hydroxy-2-(7-hydroxyheptyl)cyclopentan-1-one

C22H36O4 — CID 70626088

IUPAC(2R,3R,4R)-3-[(E,3S)-3-(3-bicyclo[3.2.0]heptanyl)-3-hydroxyprop-1-enyl]-4-hydroxy-2-(7-hydroxyheptyl)cyclopentan-1-one
SMILESO=C1C[C@@H](O)[C@H](/C=C/[C@@H](O)C2CC3CCC3C2)[C@H]1CCCCCCCO
InChIInChI=1S/C22H36O4/c23-11-5-3-1-2-4-6-18-19(22(26)14-21(18)25)9-10-20(24)17-12-15-7-8-16(15)13-17/h9-10,15-20,22-24,26H,1-8,11-14H2/b10-9+/t15?,16?,17?,18-,19-,20-,22-/m1/s1
InChIKeyDKKTWTYEUIKWMR-QFARGJOASA-N
MW364.53 g/mol
LogP3.24
Rot. Bonds10

About (2R,3R,4R)-3-[(E,3S)-3-(3-bicyclo[3.2.0]heptanyl)-3-hydroxyprop-1-enyl]-4-hydroxy-2-(7-hydroxyheptyl)cyclopentan-1-one

(2R,3R,4R)-3-[(E,3S)-3-(3-bicyclo[3.2.0]heptanyl)-3-hydroxyprop-1-enyl]-4-hydroxy-2-(7-hydroxyheptyl)cyclopentan-1-one (PubChem CID 70626088) has the molecular formula C22H36O4 and a molecular weight of 364.53 g/mol. Its IUPAC name is (2R,3R,4R)-3-[(E,3S)-3-(3-bicyclo[3.2.0]heptanyl)-3-hydroxyprop-1-enyl]-4-hydroxy-2-(7-hydroxyheptyl)cyclopentan-1-one.

Molecular Properties

Compound Name(2R,3R,4R)-3-[(E,3S)-3-(3-bicyclo[3.2.0]heptanyl)-3-hydroxyprop-1-enyl]-4-hydroxy-2-(7-hydroxyheptyl)cyclopentan-1-one
PubChem CID70626088
Molecular FormulaC22H36O4
Molecular Weight364.53 g/mol
Exact Mass364.26
IUPAC Name(2R,3R,4R)-3-[(E,3S)-3-(3-bicyclo[3.2.0]heptanyl)-3-hydroxyprop-1-enyl]-4-hydroxy-2-(7-hydroxyheptyl)cyclopentan-1-one
SMILESO=C1C[C@@H](O)[C@H](/C=C/[C@@H](O)C2CC3CCC3C2)[C@H]1CCCCCCCO
InChIInChI=1S/C22H36O4/c23-11-5-3-1-2-4-6-18-19(22(26)14-21(18)25)9-10-20(24)17-12-15-7-8-16(15)13-17/h9-10,15-20,22-24,26H,1-8,11-14H2/b10-9+/t15?,16?,17?,18-,19-,20-,22-/m1/s1
InChIKeyDKKTWTYEUIKWMR-QFARGJOASA-N
XLogP3.24
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.53
LogP ≤ 53.24
H-Bond Donors ≤ 53
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)-3-[(E,3S)-3-(3-bicyclo[3.2.0]heptanyl)-3-hydroxyprop-1-enyl]-4-hydroxy-2-(7-hydroxyheptyl)cyclopentan-1-one?
The IUPAC name of (2R,3R,4R)-3-[(E,3S)-3-(3-bicyclo[3.2.0]heptanyl)-3-hydroxyprop-1-enyl]-4-hydroxy-2-(7-hydroxyheptyl)cyclopentan-1-one (CID 70626088) is (2R,3R,4R)-3-[(E,3S)-3-(3-bicyclo[3.2.0]heptanyl)-3-hydroxyprop-1-enyl]-4-hydroxy-2-(7-hydroxyheptyl)cyclopentan-1-one.
What is the SMILES notation for (2R,3R,4R)-3-[(E,3S)-3-(3-bicyclo[3.2.0]heptanyl)-3-hydroxyprop-1-enyl]-4-hydroxy-2-(7-hydroxyheptyl)cyclopentan-1-one?
The canonical SMILES for (2R,3R,4R)-3-[(E,3S)-3-(3-bicyclo[3.2.0]heptanyl)-3-hydroxyprop-1-enyl]-4-hydroxy-2-(7-hydroxyheptyl)cyclopentan-1-one is O=C1C[C@@H](O)[C@H](/C=C/[C@@H](O)C2CC3CCC3C2)[C@H]1CCCCCCCO.
What is the InChIKey of (2R,3R,4R)-3-[(E,3S)-3-(3-bicyclo[3.2.0]heptanyl)-3-hydroxyprop-1-enyl]-4-hydroxy-2-(7-hydroxyheptyl)cyclopentan-1-one?
The InChIKey is DKKTWTYEUIKWMR-QFARGJOASA-N. The full InChI is InChI=1S/C22H36O4/c23-11-5-3-1-2-4-6-18-19(22(26)14-21(18)25)9-10-20(24)17-12-15-7-8-16(15)13-17/h9-10,15-20,22-24,26H,1-8,11-14H2/b10-9+/t15?,16?,17?,18-,19-,20-,22-/m1/s1.
What are the key properties of (2R,3R,4R)-3-[(E,3S)-3-(3-bicyclo[3.2.0]heptanyl)-3-hydroxyprop-1-enyl]-4-hydroxy-2-(7-hydroxyheptyl)cyclopentan-1-one?
(2R,3R,4R)-3-[(E,3S)-3-(3-bicyclo[3.2.0]heptanyl)-3-hydroxyprop-1-enyl]-4-hydroxy-2-(7-hydroxyheptyl)cyclopentan-1-one has a molecular weight of 364.53 g/mol, XLogP of 3.24, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R)-3-[(E,3S)-3-(3-bicyclo[3.2.0]heptanyl)-3-hydroxyprop-1-enyl]-4-hydroxy-2-(7-hydroxyheptyl)cyclopentan-1-one is sourced from PubChem (CID 70626088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).