(1S,2E,4S,5S,9R,12R)-9-hydroxy-4,12-dimethyl-5-[(2E)-penta-2,4-dien-2-yl]-14-phenyl-6,13,15-trioxabicyclo[10.3.0]pentadec-2-en-7-one

C25H32O5 — CID 88975477

IUPAC(1S,2E,4S,5S,9R,12R)-9-hydroxy-4,12-dimethyl-5-[(2E)-penta-2,4-dien-2-yl]-14-phenyl-6,13,15-trioxabicyclo[10.3.0]pentadec-2-en-7-one
SMILESC=C/C=C(\C)[C@H]1OC(=O)C[C@H](O)CC[C@@]2(C)OC(c3ccccc3)O[C@H]2/C=C/[C@@H]1C
InChIInChI=1S/C25H32O5/c1-5-9-17(2)23-18(3)12-13-21-25(4,15-14-20(26)16-22(27)29-23)30-24(28-21)19-10-7-6-8-11-19/h5-13,18,20-21,23-24,26H,1,14-16H2,2-4H3/b13-12+,17-9+/t18-,20+,21-,23+,24?,25+/m0/s1
InChIKeyASGWHILGLQVYRN-MLMGFIDOSA-N
MW412.53 g/mol
LogP4.64
Rot. Bonds3

About (1S,2E,4S,5S,9R,12R)-9-hydroxy-4,12-dimethyl-5-[(2E)-penta-2,4-dien-2-yl]-14-phenyl-6,13,15-trioxabicyclo[10.3.0]pentadec-2-en-7-one

(1S,2E,4S,5S,9R,12R)-9-hydroxy-4,12-dimethyl-5-[(2E)-penta-2,4-dien-2-yl]-14-phenyl-6,13,15-trioxabicyclo[10.3.0]pentadec-2-en-7-one (PubChem CID 88975477) has the molecular formula C25H32O5 and a molecular weight of 412.53 g/mol. Its IUPAC name is (1S,2E,4S,5S,9R,12R)-9-hydroxy-4,12-dimethyl-5-[(2E)-penta-2,4-dien-2-yl]-14-phenyl-6,13,15-trioxabicyclo[10.3.0]pentadec-2-en-7-one.

Molecular Properties

Compound Name(1S,2E,4S,5S,9R,12R)-9-hydroxy-4,12-dimethyl-5-[(2E)-penta-2,4-dien-2-yl]-14-phenyl-6,13,15-trioxabicyclo[10.3.0]pentadec-2-en-7-one
PubChem CID88975477
Molecular FormulaC25H32O5
Molecular Weight412.53 g/mol
Exact Mass412.22
IUPAC Name(1S,2E,4S,5S,9R,12R)-9-hydroxy-4,12-dimethyl-5-[(2E)-penta-2,4-dien-2-yl]-14-phenyl-6,13,15-trioxabicyclo[10.3.0]pentadec-2-en-7-one
SMILESC=C/C=C(\C)[C@H]1OC(=O)C[C@H](O)CC[C@@]2(C)OC(c3ccccc3)O[C@H]2/C=C/[C@@H]1C
InChIInChI=1S/C25H32O5/c1-5-9-17(2)23-18(3)12-13-21-25(4,15-14-20(26)16-22(27)29-23)30-24(28-21)19-10-7-6-8-11-19/h5-13,18,20-21,23-24,26H,1,14-16H2,2-4H3/b13-12+,17-9+/t18-,20+,21-,23+,24?,25+/m0/s1
InChIKeyASGWHILGLQVYRN-MLMGFIDOSA-N
XLogP4.64
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.53
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2E,4S,5S,9R,12R)-9-hydroxy-4,12-dimethyl-5-[(2E)-penta-2,4-dien-2-yl]-14-phenyl-6,13,15-trioxabicyclo[10.3.0]pentadec-2-en-7-one?
The IUPAC name of (1S,2E,4S,5S,9R,12R)-9-hydroxy-4,12-dimethyl-5-[(2E)-penta-2,4-dien-2-yl]-14-phenyl-6,13,15-trioxabicyclo[10.3.0]pentadec-2-en-7-one (CID 88975477) is (1S,2E,4S,5S,9R,12R)-9-hydroxy-4,12-dimethyl-5-[(2E)-penta-2,4-dien-2-yl]-14-phenyl-6,13,15-trioxabicyclo[10.3.0]pentadec-2-en-7-one.
What is the SMILES notation for (1S,2E,4S,5S,9R,12R)-9-hydroxy-4,12-dimethyl-5-[(2E)-penta-2,4-dien-2-yl]-14-phenyl-6,13,15-trioxabicyclo[10.3.0]pentadec-2-en-7-one?
The canonical SMILES for (1S,2E,4S,5S,9R,12R)-9-hydroxy-4,12-dimethyl-5-[(2E)-penta-2,4-dien-2-yl]-14-phenyl-6,13,15-trioxabicyclo[10.3.0]pentadec-2-en-7-one is C=C/C=C(\C)[C@H]1OC(=O)C[C@H](O)CC[C@@]2(C)OC(c3ccccc3)O[C@H]2/C=C/[C@@H]1C.
What is the InChIKey of (1S,2E,4S,5S,9R,12R)-9-hydroxy-4,12-dimethyl-5-[(2E)-penta-2,4-dien-2-yl]-14-phenyl-6,13,15-trioxabicyclo[10.3.0]pentadec-2-en-7-one?
The InChIKey is ASGWHILGLQVYRN-MLMGFIDOSA-N. The full InChI is InChI=1S/C25H32O5/c1-5-9-17(2)23-18(3)12-13-21-25(4,15-14-20(26)16-22(27)29-23)30-24(28-21)19-10-7-6-8-11-19/h5-13,18,20-21,23-24,26H,1,14-16H2,2-4H3/b13-12+,17-9+/t18-,20+,21-,23+,24?,25+/m0/s1.
What are the key properties of (1S,2E,4S,5S,9R,12R)-9-hydroxy-4,12-dimethyl-5-[(2E)-penta-2,4-dien-2-yl]-14-phenyl-6,13,15-trioxabicyclo[10.3.0]pentadec-2-en-7-one?
(1S,2E,4S,5S,9R,12R)-9-hydroxy-4,12-dimethyl-5-[(2E)-penta-2,4-dien-2-yl]-14-phenyl-6,13,15-trioxabicyclo[10.3.0]pentadec-2-en-7-one has a molecular weight of 412.53 g/mol, XLogP of 4.64, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2E,4S,5S,9R,12R)-9-hydroxy-4,12-dimethyl-5-[(2E)-penta-2,4-dien-2-yl]-14-phenyl-6,13,15-trioxabicyclo[10.3.0]pentadec-2-en-7-one is sourced from PubChem (CID 88975477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).