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

C27H32O4 — CID 71763649

IUPAC(1R,2R,3E,7R,11E,13S,15S)-2,15-dihydroxy-7-(2-naphthalen-1-ylethyl)-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](CCc2cccc3ccccc23)O1
InChIInChI=1S/C27H32O4/c28-22-17-21-8-2-1-3-11-23(31-27(30)16-15-26(29)25(21)18-22)14-13-20-10-6-9-19-7-4-5-12-24(19)20/h2,4-10,12,15-16,21-23,25-26,28-29H,1,3,11,13-14,17-18H2/b8-2+,16-15+/t21-,22+,23-,25-,26-/m1/s1
InChIKeyMJJBGCXYQKBMCD-QFAKEOTJSA-N
MW420.55 g/mol
LogP4.73
Rot. Bonds3

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

(1R,2R,3E,7R,11E,13S,15S)-2,15-dihydroxy-7-(2-naphthalen-1-ylethyl)-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one (PubChem CID 71763649) has the molecular formula C27H32O4 and a molecular weight of 420.55 g/mol. Its IUPAC name is (1R,2R,3E,7R,11E,13S,15S)-2,15-dihydroxy-7-(2-naphthalen-1-ylethyl)-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-naphthalen-1-ylethyl)-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one
PubChem CID71763649
Molecular FormulaC27H32O4
Molecular Weight420.55 g/mol
Exact Mass420.23
IUPAC Name(1R,2R,3E,7R,11E,13S,15S)-2,15-dihydroxy-7-(2-naphthalen-1-ylethyl)-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](CCc2cccc3ccccc23)O1
InChIInChI=1S/C27H32O4/c28-22-17-21-8-2-1-3-11-23(31-27(30)16-15-26(29)25(21)18-22)14-13-20-10-6-9-19-7-4-5-12-24(19)20/h2,4-10,12,15-16,21-23,25-26,28-29H,1,3,11,13-14,17-18H2/b8-2+,16-15+/t21-,22+,23-,25-,26-/m1/s1
InChIKeyMJJBGCXYQKBMCD-QFAKEOTJSA-N
XLogP4.73
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.55
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Related Compounds

[(1R,2R,3E,7S,11E,13S,15S)-2-hydroxy-7-methyl-5-oxo-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-15-yl] (E)-3-phenylprop-2-enoate
CID 71813686
(1R,2R,3E,7R,11E,13S,15S)-2,15-dihydroxy-7-(2-phenylethyl)-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one
CID 71763648
[(1R,2R,3E,7S,11E,13S,15S)-15-hydroxy-7-methyl-5-oxo-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-2-yl] (E)-3-(3-methylphenyl)prop-2-enoate
CID 163641690
[(1R,2R,3E,7S,11E,13S,15S)-2-hydroxy-7-methyl-5-oxo-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-15-yl] (E)-3-(3-methylphenyl)prop-2-enoate
CID 163641691
[(1R,2R,3E,7S,11E,13S,15S)-15-hydroxy-7-methyl-5-oxo-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-2-yl] (E)-3-(2-methylphenyl)prop-2-enoate
CID 164150178
(1R,2R,3E,7R,11E,13S,15S)-7-[2-(4-fluorophenyl)ethyl]-2,15-dihydroxy-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one
CID 71763653
[(1R,2R,3E,7S,11E,13S,15S)-2-hydroxy-7-methyl-5-oxo-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-15-yl] (E)-3-(4-methylphenyl)prop-2-enoate
CID 164061815
[(1R,2R,3E,7S,11E,13S,15S)-2-hydroxy-7-methyl-5-oxo-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-15-yl] (E)-3-(2-methylphenyl)prop-2-enoate
CID 164150179
[(1R,2R,3E,7S,11E,13S,15S)-7-methyl-2-[(E)-3-(3-methylphenyl)prop-2-enoyl]oxy-5-oxo-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-15-yl] (E)-3-(3-methylphenyl)prop-2-enoate
CID 163641692
[(1R,2R,3E,7S,11E,13S,15S)-7-methyl-2-[(E)-3-(2-methylphenyl)prop-2-enoyl]oxy-5-oxo-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-15-yl] (E)-3-(2-methylphenyl)prop-2-enoate
CID 164150180
tert-butyl (E)-3-[2-(3-hydroxypropyl)naphthalen-1-yl]prop-2-enoate
CID 102309018
methyl (E)-5-hydroxy-4-methyl-5-naphthalen-2-ylpent-2-enoate
CID 134918688

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3E,7R,11E,13S,15S)-2,15-dihydroxy-7-(2-naphthalen-1-ylethyl)-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-naphthalen-1-ylethyl)-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one (CID 71763649) is (1R,2R,3E,7R,11E,13S,15S)-2,15-dihydroxy-7-(2-naphthalen-1-ylethyl)-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-naphthalen-1-ylethyl)-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-naphthalen-1-ylethyl)-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](CCc2cccc3ccccc23)O1.
What is the InChIKey of (1R,2R,3E,7R,11E,13S,15S)-2,15-dihydroxy-7-(2-naphthalen-1-ylethyl)-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one?
The InChIKey is MJJBGCXYQKBMCD-QFAKEOTJSA-N. The full InChI is InChI=1S/C27H32O4/c28-22-17-21-8-2-1-3-11-23(31-27(30)16-15-26(29)25(21)18-22)14-13-20-10-6-9-19-7-4-5-12-24(19)20/h2,4-10,12,15-16,21-23,25-26,28-29H,1,3,11,13-14,17-18H2/b8-2+,16-15+/t21-,22+,23-,25-,26-/m1/s1.
What are the key properties of (1R,2R,3E,7R,11E,13S,15S)-2,15-dihydroxy-7-(2-naphthalen-1-ylethyl)-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one?
(1R,2R,3E,7R,11E,13S,15S)-2,15-dihydroxy-7-(2-naphthalen-1-ylethyl)-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one has a molecular weight of 420.55 g/mol, XLogP of 4.73, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3E,7R,11E,13S,15S)-2,15-dihydroxy-7-(2-naphthalen-1-ylethyl)-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one is sourced from PubChem (CID 71763649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).