(3E,4S,5R)-4-hydroxy-5-methyl-3-[(11E)-tetradeca-11,13-dienylidene]oxolan-2-one

C19H30O3 — CID 100913703

IUPAC(3E,4S,5R)-4-hydroxy-5-methyl-3-[(11E)-tetradeca-11,13-dienylidene]oxolan-2-one
SMILESC=C/C=C/CCCCCCCCC/C=C1/C(=O)O[C@H](C)[C@H]1O
InChIInChI=1S/C19H30O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-17-18(20)16(2)22-19(17)21/h3-5,15-16,18,20H,1,6-14H2,2H3/b5-4+,17-15+/t16-,18-/m1/s1
InChIKeyTYHMSLNZHHZCSR-AUWBBPBRSA-N
MW306.45 g/mol
LogP4.47
Rot. Bonds11

About (3E,4S,5R)-4-hydroxy-5-methyl-3-[(11E)-tetradeca-11,13-dienylidene]oxolan-2-one

(3E,4S,5R)-4-hydroxy-5-methyl-3-[(11E)-tetradeca-11,13-dienylidene]oxolan-2-one (PubChem CID 100913703) has the molecular formula C19H30O3 and a molecular weight of 306.45 g/mol. Its IUPAC name is (3E,4S,5R)-4-hydroxy-5-methyl-3-[(11E)-tetradeca-11,13-dienylidene]oxolan-2-one.

Molecular Properties

Compound Name(3E,4S,5R)-4-hydroxy-5-methyl-3-[(11E)-tetradeca-11,13-dienylidene]oxolan-2-one
PubChem CID100913703
Molecular FormulaC19H30O3
Molecular Weight306.45 g/mol
Exact Mass306.22
IUPAC Name(3E,4S,5R)-4-hydroxy-5-methyl-3-[(11E)-tetradeca-11,13-dienylidene]oxolan-2-one
SMILESC=C/C=C/CCCCCCCCC/C=C1/C(=O)O[C@H](C)[C@H]1O
InChIInChI=1S/C19H30O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-17-18(20)16(2)22-19(17)21/h3-5,15-16,18,20H,1,6-14H2,2H3/b5-4+,17-15+/t16-,18-/m1/s1
InChIKeyTYHMSLNZHHZCSR-AUWBBPBRSA-N
XLogP4.47
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.45
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E,4S,5R)-4-hydroxy-5-methyl-3-[(11E)-tetradeca-11,13-dienylidene]oxolan-2-one?
The IUPAC name of (3E,4S,5R)-4-hydroxy-5-methyl-3-[(11E)-tetradeca-11,13-dienylidene]oxolan-2-one (CID 100913703) is (3E,4S,5R)-4-hydroxy-5-methyl-3-[(11E)-tetradeca-11,13-dienylidene]oxolan-2-one.
What is the SMILES notation for (3E,4S,5R)-4-hydroxy-5-methyl-3-[(11E)-tetradeca-11,13-dienylidene]oxolan-2-one?
The canonical SMILES for (3E,4S,5R)-4-hydroxy-5-methyl-3-[(11E)-tetradeca-11,13-dienylidene]oxolan-2-one is C=C/C=C/CCCCCCCCC/C=C1/C(=O)O[C@H](C)[C@H]1O.
What is the InChIKey of (3E,4S,5R)-4-hydroxy-5-methyl-3-[(11E)-tetradeca-11,13-dienylidene]oxolan-2-one?
The InChIKey is TYHMSLNZHHZCSR-AUWBBPBRSA-N. The full InChI is InChI=1S/C19H30O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-17-18(20)16(2)22-19(17)21/h3-5,15-16,18,20H,1,6-14H2,2H3/b5-4+,17-15+/t16-,18-/m1/s1.
What are the key properties of (3E,4S,5R)-4-hydroxy-5-methyl-3-[(11E)-tetradeca-11,13-dienylidene]oxolan-2-one?
(3E,4S,5R)-4-hydroxy-5-methyl-3-[(11E)-tetradeca-11,13-dienylidene]oxolan-2-one has a molecular weight of 306.45 g/mol, XLogP of 4.47, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,4S,5R)-4-hydroxy-5-methyl-3-[(11E)-tetradeca-11,13-dienylidene]oxolan-2-one is sourced from PubChem (CID 100913703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).