(3S,4S,5R)-5-[(E)-henicos-17-enyl]-4-hydroxy-3-(hydroxymethyl)-5-methyloxolan-2-one

C27H50O4 — CID 162850861

IUPAC(3S,4S,5R)-5-[(E)-henicos-17-enyl]-4-hydroxy-3-(hydroxymethyl)-5-methyloxolan-2-one
SMILESCCC/C=C/CCCCCCCCCCCCCCCC[C@@]1(C)OC(=O)[C@@H](CO)[C@@H]1O
InChIInChI=1S/C27H50O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27(2)25(29)24(23-28)26(30)31-27/h5-6,24-25,28-29H,3-4,7-23H2,1-2H3/b6-5+/t24-,25-,27+/m0/s1
InChIKeyRYBRUDMUILVMQN-WMMCROKVSA-N
MW438.69 g/mol
LogP6.87
Rot. Bonds20

About (3S,4S,5R)-5-[(E)-henicos-17-enyl]-4-hydroxy-3-(hydroxymethyl)-5-methyloxolan-2-one

(3S,4S,5R)-5-[(E)-henicos-17-enyl]-4-hydroxy-3-(hydroxymethyl)-5-methyloxolan-2-one (PubChem CID 162850861) has the molecular formula C27H50O4 and a molecular weight of 438.69 g/mol. Its IUPAC name is (3S,4S,5R)-5-[(E)-henicos-17-enyl]-4-hydroxy-3-(hydroxymethyl)-5-methyloxolan-2-one.

Molecular Properties

Compound Name(3S,4S,5R)-5-[(E)-henicos-17-enyl]-4-hydroxy-3-(hydroxymethyl)-5-methyloxolan-2-one
PubChem CID162850861
Molecular FormulaC27H50O4
Molecular Weight438.69 g/mol
Exact Mass438.37
IUPAC Name(3S,4S,5R)-5-[(E)-henicos-17-enyl]-4-hydroxy-3-(hydroxymethyl)-5-methyloxolan-2-one
SMILESCCC/C=C/CCCCCCCCCCCCCCCC[C@@]1(C)OC(=O)[C@@H](CO)[C@@H]1O
InChIInChI=1S/C27H50O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27(2)25(29)24(23-28)26(30)31-27/h5-6,24-25,28-29H,3-4,7-23H2,1-2H3/b6-5+/t24-,25-,27+/m0/s1
InChIKeyRYBRUDMUILVMQN-WMMCROKVSA-N
XLogP6.87
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.69
LogP ≤ 56.87
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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Debilisone F
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Frequently Asked Questions

What is the IUPAC name of (3S,4S,5R)-5-[(E)-henicos-17-enyl]-4-hydroxy-3-(hydroxymethyl)-5-methyloxolan-2-one?
The IUPAC name of (3S,4S,5R)-5-[(E)-henicos-17-enyl]-4-hydroxy-3-(hydroxymethyl)-5-methyloxolan-2-one (CID 162850861) is (3S,4S,5R)-5-[(E)-henicos-17-enyl]-4-hydroxy-3-(hydroxymethyl)-5-methyloxolan-2-one.
What is the SMILES notation for (3S,4S,5R)-5-[(E)-henicos-17-enyl]-4-hydroxy-3-(hydroxymethyl)-5-methyloxolan-2-one?
The canonical SMILES for (3S,4S,5R)-5-[(E)-henicos-17-enyl]-4-hydroxy-3-(hydroxymethyl)-5-methyloxolan-2-one is CCC/C=C/CCCCCCCCCCCCCCCC[C@@]1(C)OC(=O)[C@@H](CO)[C@@H]1O.
What is the InChIKey of (3S,4S,5R)-5-[(E)-henicos-17-enyl]-4-hydroxy-3-(hydroxymethyl)-5-methyloxolan-2-one?
The InChIKey is RYBRUDMUILVMQN-WMMCROKVSA-N. The full InChI is InChI=1S/C27H50O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27(2)25(29)24(23-28)26(30)31-27/h5-6,24-25,28-29H,3-4,7-23H2,1-2H3/b6-5+/t24-,25-,27+/m0/s1.
What are the key properties of (3S,4S,5R)-5-[(E)-henicos-17-enyl]-4-hydroxy-3-(hydroxymethyl)-5-methyloxolan-2-one?
(3S,4S,5R)-5-[(E)-henicos-17-enyl]-4-hydroxy-3-(hydroxymethyl)-5-methyloxolan-2-one has a molecular weight of 438.69 g/mol, XLogP of 6.87, 20 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,5R)-5-[(E)-henicos-17-enyl]-4-hydroxy-3-(hydroxymethyl)-5-methyloxolan-2-one is sourced from PubChem (CID 162850861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).