(4S,5S)-4-[(1S)-1,2-dihydroxyethyl]-3-methylidene-5-tridecyloxolan-2-one

C20H36O4 — CID 11131627

IUPAC(4S,5S)-4-[(1S)-1,2-dihydroxyethyl]-3-methylidene-5-tridecyloxolan-2-one
SMILESC=C1C(=O)O[C@@H](CCCCCCCCCCCCC)[C@@H]1[C@H](O)CO
InChIInChI=1S/C20H36O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-18-19(17(22)15-21)16(2)20(23)24-18/h17-19,21-22H,2-15H2,1H3/t17-,18+,19+/m1/s1
InChIKeyHNUBXKULGRMKNV-QYZOEREBSA-N
MW340.50 g/mol
LogP4.14
Rot. Bonds14

About (4S,5S)-4-[(1S)-1,2-dihydroxyethyl]-3-methylidene-5-tridecyloxolan-2-one

(4S,5S)-4-[(1S)-1,2-dihydroxyethyl]-3-methylidene-5-tridecyloxolan-2-one (PubChem CID 11131627) has the molecular formula C20H36O4 and a molecular weight of 340.50 g/mol. Its IUPAC name is (4S,5S)-4-[(1S)-1,2-dihydroxyethyl]-3-methylidene-5-tridecyloxolan-2-one.

Molecular Properties

Compound Name(4S,5S)-4-[(1S)-1,2-dihydroxyethyl]-3-methylidene-5-tridecyloxolan-2-one
PubChem CID11131627
Molecular FormulaC20H36O4
Molecular Weight340.50 g/mol
Exact Mass340.26
IUPAC Name(4S,5S)-4-[(1S)-1,2-dihydroxyethyl]-3-methylidene-5-tridecyloxolan-2-one
SMILESC=C1C(=O)O[C@@H](CCCCCCCCCCCCC)[C@@H]1[C@H](O)CO
InChIInChI=1S/C20H36O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-18-19(17(22)15-21)16(2)20(23)24-18/h17-19,21-22H,2-15H2,1H3/t17-,18+,19+/m1/s1
InChIKeyHNUBXKULGRMKNV-QYZOEREBSA-N
XLogP4.14
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.50
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S,5S)-4-[(1S)-1,2-dihydroxyethyl]-3-methylidene-5-tridecyloxolan-2-one?
The IUPAC name of (4S,5S)-4-[(1S)-1,2-dihydroxyethyl]-3-methylidene-5-tridecyloxolan-2-one (CID 11131627) is (4S,5S)-4-[(1S)-1,2-dihydroxyethyl]-3-methylidene-5-tridecyloxolan-2-one.
What is the SMILES notation for (4S,5S)-4-[(1S)-1,2-dihydroxyethyl]-3-methylidene-5-tridecyloxolan-2-one?
The canonical SMILES for (4S,5S)-4-[(1S)-1,2-dihydroxyethyl]-3-methylidene-5-tridecyloxolan-2-one is C=C1C(=O)O[C@@H](CCCCCCCCCCCCC)[C@@H]1[C@H](O)CO.
What is the InChIKey of (4S,5S)-4-[(1S)-1,2-dihydroxyethyl]-3-methylidene-5-tridecyloxolan-2-one?
The InChIKey is HNUBXKULGRMKNV-QYZOEREBSA-N. The full InChI is InChI=1S/C20H36O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-18-19(17(22)15-21)16(2)20(23)24-18/h17-19,21-22H,2-15H2,1H3/t17-,18+,19+/m1/s1.
What are the key properties of (4S,5S)-4-[(1S)-1,2-dihydroxyethyl]-3-methylidene-5-tridecyloxolan-2-one?
(4S,5S)-4-[(1S)-1,2-dihydroxyethyl]-3-methylidene-5-tridecyloxolan-2-one has a molecular weight of 340.50 g/mol, XLogP of 4.14, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-4-[(1S)-1,2-dihydroxyethyl]-3-methylidene-5-tridecyloxolan-2-one is sourced from PubChem (CID 11131627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).