(2R,3R,6S,7S,9R,10R,13S,14S)-1,8-diphenyl-15-oxahexacyclo[6.6.2.13,6.110,13.02,7.09,14]octadeca-4,11-dien-16-one

C29H26O2 — CID 177416314

IUPAC(2R,3R,6S,7S,9R,10R,13S,14S)-1,8-diphenyl-15-oxahexacyclo[6.6.2.13,6.110,13.02,7.09,14]octadeca-4,11-dien-16-one
SMILESO=C1OC2(c3ccccc3)[C@@H]3[C@@H]([C@H]4C=C[C@@H]3C4)C1(c1ccccc1)[C@@H]1[C@H]2[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C29H26O2/c30-27-28(21-7-3-1-4-8-21)23-17-11-13-19(15-17)25(23)29(31-27,22-9-5-2-6-10-22)26-20-14-12-18(16-20)24(26)28/h1-14,17-20,23-26H,15-16H2/t17-,18+,19+,20-,23+,24-,25-,26+,28?,29?
InChIKeyOATMJIDWGKGQSK-OCMWTDNWSA-N
MW406.53 g/mol
LogP5.27
Rot. Bonds2

About (2R,3R,6S,7S,9R,10R,13S,14S)-1,8-diphenyl-15-oxahexacyclo[6.6.2.13,6.110,13.02,7.09,14]octadeca-4,11-dien-16-one

(2R,3R,6S,7S,9R,10R,13S,14S)-1,8-diphenyl-15-oxahexacyclo[6.6.2.13,6.110,13.02,7.09,14]octadeca-4,11-dien-16-one (PubChem CID 177416314) has the molecular formula C29H26O2 and a molecular weight of 406.53 g/mol. Its IUPAC name is (2R,3R,6S,7S,9R,10R,13S,14S)-1,8-diphenyl-15-oxahexacyclo[6.6.2.13,6.110,13.02,7.09,14]octadeca-4,11-dien-16-one.

Molecular Properties

Compound Name(2R,3R,6S,7S,9R,10R,13S,14S)-1,8-diphenyl-15-oxahexacyclo[6.6.2.13,6.110,13.02,7.09,14]octadeca-4,11-dien-16-one
PubChem CID177416314
Molecular FormulaC29H26O2
Molecular Weight406.53 g/mol
Exact Mass406.19
IUPAC Name(2R,3R,6S,7S,9R,10R,13S,14S)-1,8-diphenyl-15-oxahexacyclo[6.6.2.13,6.110,13.02,7.09,14]octadeca-4,11-dien-16-one
SMILESO=C1OC2(c3ccccc3)[C@@H]3[C@@H]([C@H]4C=C[C@@H]3C4)C1(c1ccccc1)[C@@H]1[C@H]2[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C29H26O2/c30-27-28(21-7-3-1-4-8-21)23-17-11-13-19(15-17)25(23)29(31-27,22-9-5-2-6-10-22)26-20-14-12-18(16-20)24(26)28/h1-14,17-20,23-26H,15-16H2/t17-,18+,19+,20-,23+,24-,25-,26+,28?,29?
InChIKeyOATMJIDWGKGQSK-OCMWTDNWSA-N
XLogP5.27
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.53
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2R,3R,6S,7S,9R,10R,13S,14S)-1,8-diphenyl-15-oxahexacyclo[6.6.2.13,6.110,13.02,7.09,14]octadeca-4,11-dien-16-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R,6R)-1-bromo-7-phenyl-8-oxatricyclo[4.3.0.02,7]nonan-9-one
CID 124530169
(1S,2R,3R,6S,7S,8R,9R,11S)-1,8-diphenyl-12,13-diazapentacyclo[6.3.2.13,6.02,7.09,11]tetradeca-4,12-diene
CID 15467172
(1S,2S,3S,6R,7R,8R)-1,8-dichloropentacyclo[6.6.2.13,6.02,7.09,14]heptadeca-4,9,11,13-tetraene-15,16-dione
CID 134937240
[(1R,2R,3S,4R)-3-benzoyl-2-bicyclo[2.2.1]hept-5-enyl]-phenylmethanone
CID 98136767
methyl (1S,2S,4S,5R,6R)-4-phenyl-3-oxatricyclo[4.2.1.02,5]non-7-ene-4-carboxylate
CID 10538992
5-methoxy-4-(3-phenyl-3-tricyclo[3.2.1.02,4]octanyl)tricyclo[5.2.1.02,6]deca-4,8-dien-3-one
CID 101200453
(1S,2R,3R,4R,6S,7R,8S,9R,10S,12R)-4-chloro-6-phenyl-5-oxahexacyclo[5.4.1.02,6.03,10.04,8.09,12]dodecane
CID 129430789
(1R,2S,3R,9S,10S)-5-methyl-6-oxido-3-phenyl-8-oxa-7-aza-6-azoniatetracyclo[8.2.1.02,9.03,7]trideca-5,11-dien-4-one
CID 10402301
(1R,2R,4S,5S)-2,4-diphenylbicyclo[3.2.1]oct-6-en-3-one
CID 10978676
(1R,2S,6R,7S)-5,5-diethyl-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one
CID 13098266
(1S,2R,6R,7S)-10,10-diphenyl-4-oxatricyclo[5.2.1.02,6]decane-3,5-dione
CID 98509814
(1R)-5,5-dimethyl-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one
CID 129309288

Frequently Asked Questions

What is the IUPAC name of (2R,3R,6S,7S,9R,10R,13S,14S)-1,8-diphenyl-15-oxahexacyclo[6.6.2.13,6.110,13.02,7.09,14]octadeca-4,11-dien-16-one?
The IUPAC name of (2R,3R,6S,7S,9R,10R,13S,14S)-1,8-diphenyl-15-oxahexacyclo[6.6.2.13,6.110,13.02,7.09,14]octadeca-4,11-dien-16-one (CID 177416314) is (2R,3R,6S,7S,9R,10R,13S,14S)-1,8-diphenyl-15-oxahexacyclo[6.6.2.13,6.110,13.02,7.09,14]octadeca-4,11-dien-16-one.
What is the SMILES notation for (2R,3R,6S,7S,9R,10R,13S,14S)-1,8-diphenyl-15-oxahexacyclo[6.6.2.13,6.110,13.02,7.09,14]octadeca-4,11-dien-16-one?
The canonical SMILES for (2R,3R,6S,7S,9R,10R,13S,14S)-1,8-diphenyl-15-oxahexacyclo[6.6.2.13,6.110,13.02,7.09,14]octadeca-4,11-dien-16-one is O=C1OC2(c3ccccc3)[C@@H]3[C@@H]([C@H]4C=C[C@@H]3C4)C1(c1ccccc1)[C@@H]1[C@H]2[C@H]2C=C[C@@H]1C2.
What is the InChIKey of (2R,3R,6S,7S,9R,10R,13S,14S)-1,8-diphenyl-15-oxahexacyclo[6.6.2.13,6.110,13.02,7.09,14]octadeca-4,11-dien-16-one?
The InChIKey is OATMJIDWGKGQSK-OCMWTDNWSA-N. The full InChI is InChI=1S/C29H26O2/c30-27-28(21-7-3-1-4-8-21)23-17-11-13-19(15-17)25(23)29(31-27,22-9-5-2-6-10-22)26-20-14-12-18(16-20)24(26)28/h1-14,17-20,23-26H,15-16H2/t17-,18+,19+,20-,23+,24-,25-,26+,28?,29?.
What are the key properties of (2R,3R,6S,7S,9R,10R,13S,14S)-1,8-diphenyl-15-oxahexacyclo[6.6.2.13,6.110,13.02,7.09,14]octadeca-4,11-dien-16-one?
(2R,3R,6S,7S,9R,10R,13S,14S)-1,8-diphenyl-15-oxahexacyclo[6.6.2.13,6.110,13.02,7.09,14]octadeca-4,11-dien-16-one has a molecular weight of 406.53 g/mol, XLogP of 5.27, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,6S,7S,9R,10R,13S,14S)-1,8-diphenyl-15-oxahexacyclo[6.6.2.13,6.110,13.02,7.09,14]octadeca-4,11-dien-16-one is sourced from PubChem (CID 177416314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).