(1R,4S,13S,14R)-13-hydroxy-4-[(1E,4E)-6-methylhepta-1,4,6-trienyl]-2,9,10,12-tetramethylidene-5,15-dioxabicyclo[12.1.0]pentadecan-6-one

C25H32O4 — CID 102325936

IUPAC(1R,4S,13S,14R)-13-hydroxy-4-[(1E,4E)-6-methylhepta-1,4,6-trienyl]-2,9,10,12-tetramethylidene-5,15-dioxabicyclo[12.1.0]pentadecan-6-one
SMILESC=C(C)/C=C/C/C=C/[C@@H]1CC(=C)[C@H]2O[C@@H]2[C@@H](O)C(=C)CC(=C)C(=C)CCC(=O)O1
InChIInChI=1S/C25H32O4/c1-16(2)10-8-7-9-11-21-15-20(6)24-25(29-24)23(27)19(5)14-18(4)17(3)12-13-22(26)28-21/h8-11,21,23-25,27H,1,3-7,12-15H2,2H3/b10-8+,11-9+/t21-,23+,24-,25-/m1/s1
InChIKeyJVSYUOSONIICNS-VLZUFJIKSA-N
MW396.53 g/mol
LogP4.90
Rot. Bonds4

About (1R,4S,13S,14R)-13-hydroxy-4-[(1E,4E)-6-methylhepta-1,4,6-trienyl]-2,9,10,12-tetramethylidene-5,15-dioxabicyclo[12.1.0]pentadecan-6-one

(1R,4S,13S,14R)-13-hydroxy-4-[(1E,4E)-6-methylhepta-1,4,6-trienyl]-2,9,10,12-tetramethylidene-5,15-dioxabicyclo[12.1.0]pentadecan-6-one (PubChem CID 102325936) has the molecular formula C25H32O4 and a molecular weight of 396.53 g/mol. Its IUPAC name is (1R,4S,13S,14R)-13-hydroxy-4-[(1E,4E)-6-methylhepta-1,4,6-trienyl]-2,9,10,12-tetramethylidene-5,15-dioxabicyclo[12.1.0]pentadecan-6-one.

Molecular Properties

Compound Name(1R,4S,13S,14R)-13-hydroxy-4-[(1E,4E)-6-methylhepta-1,4,6-trienyl]-2,9,10,12-tetramethylidene-5,15-dioxabicyclo[12.1.0]pentadecan-6-one
PubChem CID102325936
Molecular FormulaC25H32O4
Molecular Weight396.53 g/mol
Exact Mass396.23
IUPAC Name(1R,4S,13S,14R)-13-hydroxy-4-[(1E,4E)-6-methylhepta-1,4,6-trienyl]-2,9,10,12-tetramethylidene-5,15-dioxabicyclo[12.1.0]pentadecan-6-one
SMILESC=C(C)/C=C/C/C=C/[C@@H]1CC(=C)[C@H]2O[C@@H]2[C@@H](O)C(=C)CC(=C)C(=C)CCC(=O)O1
InChIInChI=1S/C25H32O4/c1-16(2)10-8-7-9-11-21-15-20(6)24-25(29-24)23(27)19(5)14-18(4)17(3)12-13-22(26)28-21/h8-11,21,23-25,27H,1,3-7,12-15H2,2H3/b10-8+,11-9+/t21-,23+,24-,25-/m1/s1
InChIKeyJVSYUOSONIICNS-VLZUFJIKSA-N
XLogP4.90
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.53
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,4S,13S,14R)-13-hydroxy-4-[(1E,4E)-6-methylhepta-1,4,6-trienyl]-2,9,10,12-tetramethylidene-5,15-dioxabicyclo[12.1.0]pentadecan-6-one?
The IUPAC name of (1R,4S,13S,14R)-13-hydroxy-4-[(1E,4E)-6-methylhepta-1,4,6-trienyl]-2,9,10,12-tetramethylidene-5,15-dioxabicyclo[12.1.0]pentadecan-6-one (CID 102325936) is (1R,4S,13S,14R)-13-hydroxy-4-[(1E,4E)-6-methylhepta-1,4,6-trienyl]-2,9,10,12-tetramethylidene-5,15-dioxabicyclo[12.1.0]pentadecan-6-one.
What is the SMILES notation for (1R,4S,13S,14R)-13-hydroxy-4-[(1E,4E)-6-methylhepta-1,4,6-trienyl]-2,9,10,12-tetramethylidene-5,15-dioxabicyclo[12.1.0]pentadecan-6-one?
The canonical SMILES for (1R,4S,13S,14R)-13-hydroxy-4-[(1E,4E)-6-methylhepta-1,4,6-trienyl]-2,9,10,12-tetramethylidene-5,15-dioxabicyclo[12.1.0]pentadecan-6-one is C=C(C)/C=C/C/C=C/[C@@H]1CC(=C)[C@H]2O[C@@H]2[C@@H](O)C(=C)CC(=C)C(=C)CCC(=O)O1.
What is the InChIKey of (1R,4S,13S,14R)-13-hydroxy-4-[(1E,4E)-6-methylhepta-1,4,6-trienyl]-2,9,10,12-tetramethylidene-5,15-dioxabicyclo[12.1.0]pentadecan-6-one?
The InChIKey is JVSYUOSONIICNS-VLZUFJIKSA-N. The full InChI is InChI=1S/C25H32O4/c1-16(2)10-8-7-9-11-21-15-20(6)24-25(29-24)23(27)19(5)14-18(4)17(3)12-13-22(26)28-21/h8-11,21,23-25,27H,1,3-7,12-15H2,2H3/b10-8+,11-9+/t21-,23+,24-,25-/m1/s1.
What are the key properties of (1R,4S,13S,14R)-13-hydroxy-4-[(1E,4E)-6-methylhepta-1,4,6-trienyl]-2,9,10,12-tetramethylidene-5,15-dioxabicyclo[12.1.0]pentadecan-6-one?
(1R,4S,13S,14R)-13-hydroxy-4-[(1E,4E)-6-methylhepta-1,4,6-trienyl]-2,9,10,12-tetramethylidene-5,15-dioxabicyclo[12.1.0]pentadecan-6-one has a molecular weight of 396.53 g/mol, XLogP of 4.90, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,13S,14R)-13-hydroxy-4-[(1E,4E)-6-methylhepta-1,4,6-trienyl]-2,9,10,12-tetramethylidene-5,15-dioxabicyclo[12.1.0]pentadecan-6-one is sourced from PubChem (CID 102325936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).