(3S,4R,5R)-4-hydroxy-3-icos-1-en-9-yl-5-methyloxolan-2-one

C25H46O3 — CID 163190092

IUPAC(3S,4R,5R)-4-hydroxy-3-icos-1-en-9-yl-5-methyloxolan-2-one
SMILESC=CCCCCCCC(CCCCCCCCCCC)[C@@H]1C(=O)O[C@H](C)[C@@H]1O
InChIInChI=1S/C25H46O3/c1-4-6-8-10-12-13-14-16-18-20-22(19-17-15-11-9-7-5-2)23-24(26)21(3)28-25(23)27/h5,21-24,26H,2,4,6-20H2,1,3H3/t21-,22?,23+,24+/m1/s1
InChIKeyAEOAMEBWRJRMFW-UMAJQQTDSA-N
MW394.64 g/mol
LogP6.97
Rot. Bonds18

About (3S,4R,5R)-4-hydroxy-3-icos-1-en-9-yl-5-methyloxolan-2-one

(3S,4R,5R)-4-hydroxy-3-icos-1-en-9-yl-5-methyloxolan-2-one (PubChem CID 163190092) has the molecular formula C25H46O3 and a molecular weight of 394.64 g/mol. Its IUPAC name is (3S,4R,5R)-4-hydroxy-3-icos-1-en-9-yl-5-methyloxolan-2-one.

Molecular Properties

Compound Name(3S,4R,5R)-4-hydroxy-3-icos-1-en-9-yl-5-methyloxolan-2-one
PubChem CID163190092
Molecular FormulaC25H46O3
Molecular Weight394.64 g/mol
Exact Mass394.34
IUPAC Name(3S,4R,5R)-4-hydroxy-3-icos-1-en-9-yl-5-methyloxolan-2-one
SMILESC=CCCCCCCC(CCCCCCCCCCC)[C@@H]1C(=O)O[C@H](C)[C@@H]1O
InChIInChI=1S/C25H46O3/c1-4-6-8-10-12-13-14-16-18-20-22(19-17-15-11-9-7-5-2)23-24(26)21(3)28-25(23)27/h5,21-24,26H,2,4,6-20H2,1,3H3/t21-,22?,23+,24+/m1/s1
InChIKeyAEOAMEBWRJRMFW-UMAJQQTDSA-N
XLogP6.97
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.64
LogP ≤ 56.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 (3S,4R,5R)-4-hydroxy-3-icos-1-en-9-yl-5-methyloxolan-2-one?
The IUPAC name of (3S,4R,5R)-4-hydroxy-3-icos-1-en-9-yl-5-methyloxolan-2-one (CID 163190092) is (3S,4R,5R)-4-hydroxy-3-icos-1-en-9-yl-5-methyloxolan-2-one.
What is the SMILES notation for (3S,4R,5R)-4-hydroxy-3-icos-1-en-9-yl-5-methyloxolan-2-one?
The canonical SMILES for (3S,4R,5R)-4-hydroxy-3-icos-1-en-9-yl-5-methyloxolan-2-one is C=CCCCCCCC(CCCCCCCCCCC)[C@@H]1C(=O)O[C@H](C)[C@@H]1O.
What is the InChIKey of (3S,4R,5R)-4-hydroxy-3-icos-1-en-9-yl-5-methyloxolan-2-one?
The InChIKey is AEOAMEBWRJRMFW-UMAJQQTDSA-N. The full InChI is InChI=1S/C25H46O3/c1-4-6-8-10-12-13-14-16-18-20-22(19-17-15-11-9-7-5-2)23-24(26)21(3)28-25(23)27/h5,21-24,26H,2,4,6-20H2,1,3H3/t21-,22?,23+,24+/m1/s1.
What are the key properties of (3S,4R,5R)-4-hydroxy-3-icos-1-en-9-yl-5-methyloxolan-2-one?
(3S,4R,5R)-4-hydroxy-3-icos-1-en-9-yl-5-methyloxolan-2-one has a molecular weight of 394.64 g/mol, XLogP of 6.97, 18 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5R)-4-hydroxy-3-icos-1-en-9-yl-5-methyloxolan-2-one is sourced from PubChem (CID 163190092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).