(1R,2R,3E,7R,11E,13S,15S)-2,15-dihydroxy-7-(2-phenylmethoxyethyl)-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one

C24H32O5 — CID 71763192

IUPAC(1R,2R,3E,7R,11E,13S,15S)-2,15-dihydroxy-7-(2-phenylmethoxyethyl)-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one
SMILESO=C1/C=C/[C@@H](O)[C@@H]2C[C@@H](O)C[C@H]2/C=C/CCC[C@H](CCOCc2ccccc2)O1
InChIInChI=1S/C24H32O5/c25-20-15-19-9-5-2-6-10-21(13-14-28-17-18-7-3-1-4-8-18)29-24(27)12-11-23(26)22(19)16-20/h1,3-5,7-9,11-12,19-23,25-26H,2,6,10,13-17H2/b9-5+,12-11+/t19-,20+,21-,22-,23-/m1/s1
InChIKeyNNPOPIWCZIERSZ-DJLXOVMMSA-N
MW400.52 g/mol
LogP3.55
Rot. Bonds5

About (1R,2R,3E,7R,11E,13S,15S)-2,15-dihydroxy-7-(2-phenylmethoxyethyl)-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one

(1R,2R,3E,7R,11E,13S,15S)-2,15-dihydroxy-7-(2-phenylmethoxyethyl)-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one (PubChem CID 71763192) has the molecular formula C24H32O5 and a molecular weight of 400.52 g/mol. Its IUPAC name is (1R,2R,3E,7R,11E,13S,15S)-2,15-dihydroxy-7-(2-phenylmethoxyethyl)-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one.

Molecular Properties

Compound Name(1R,2R,3E,7R,11E,13S,15S)-2,15-dihydroxy-7-(2-phenylmethoxyethyl)-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one
PubChem CID71763192
Molecular FormulaC24H32O5
Molecular Weight400.52 g/mol
Exact Mass400.22
IUPAC Name(1R,2R,3E,7R,11E,13S,15S)-2,15-dihydroxy-7-(2-phenylmethoxyethyl)-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one
SMILESO=C1/C=C/[C@@H](O)[C@@H]2C[C@@H](O)C[C@H]2/C=C/CCC[C@H](CCOCc2ccccc2)O1
InChIInChI=1S/C24H32O5/c25-20-15-19-9-5-2-6-10-21(13-14-28-17-18-7-3-1-4-8-18)29-24(27)12-11-23(26)22(19)16-20/h1,3-5,7-9,11-12,19-23,25-26H,2,6,10,13-17H2/b9-5+,12-11+/t19-,20+,21-,22-,23-/m1/s1
InChIKeyNNPOPIWCZIERSZ-DJLXOVMMSA-N
XLogP3.55
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.52
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1R,2R,3E,7R,11E,13S,15S)-2,15-dihydroxy-7-(2-phenylmethoxyethyl)-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,3E,7R,11E,13S,15S)-2,15-dihydroxy-7-(2-phenylmethoxyethyl)-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one?
The IUPAC name of (1R,2R,3E,7R,11E,13S,15S)-2,15-dihydroxy-7-(2-phenylmethoxyethyl)-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one (CID 71763192) is (1R,2R,3E,7R,11E,13S,15S)-2,15-dihydroxy-7-(2-phenylmethoxyethyl)-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one.
What is the SMILES notation for (1R,2R,3E,7R,11E,13S,15S)-2,15-dihydroxy-7-(2-phenylmethoxyethyl)-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one?
The canonical SMILES for (1R,2R,3E,7R,11E,13S,15S)-2,15-dihydroxy-7-(2-phenylmethoxyethyl)-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one is O=C1/C=C/[C@@H](O)[C@@H]2C[C@@H](O)C[C@H]2/C=C/CCC[C@H](CCOCc2ccccc2)O1.
What is the InChIKey of (1R,2R,3E,7R,11E,13S,15S)-2,15-dihydroxy-7-(2-phenylmethoxyethyl)-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one?
The InChIKey is NNPOPIWCZIERSZ-DJLXOVMMSA-N. The full InChI is InChI=1S/C24H32O5/c25-20-15-19-9-5-2-6-10-21(13-14-28-17-18-7-3-1-4-8-18)29-24(27)12-11-23(26)22(19)16-20/h1,3-5,7-9,11-12,19-23,25-26H,2,6,10,13-17H2/b9-5+,12-11+/t19-,20+,21-,22-,23-/m1/s1.
What are the key properties of (1R,2R,3E,7R,11E,13S,15S)-2,15-dihydroxy-7-(2-phenylmethoxyethyl)-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one?
(1R,2R,3E,7R,11E,13S,15S)-2,15-dihydroxy-7-(2-phenylmethoxyethyl)-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one has a molecular weight of 400.52 g/mol, XLogP of 3.55, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3E,7R,11E,13S,15S)-2,15-dihydroxy-7-(2-phenylmethoxyethyl)-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one is sourced from PubChem (CID 71763192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).