(1R,2R,3R,10R,11S,12S)-1,12,14,14,15,16-hexamethyl-17-oxapentacyclo[10.2.2.13,10.02,11.04,9]heptadeca-4,6,8,15-tetraen-13-one

C22H26O2 — CID 98536912

IUPAC(1R,2R,3R,10R,11S,12S)-1,12,14,14,15,16-hexamethyl-17-oxapentacyclo[10.2.2.13,10.02,11.04,9]heptadeca-4,6,8,15-tetraen-13-one
SMILESCC1=C(C)[C@@]2(C)[C@H]3[C@H]([C@H]4O[C@H]3c3ccccc34)[C@]1(C)C(=O)C2(C)C
InChIInChI=1S/C22H26O2/c1-11-12(2)22(6)16-15(21(11,5)19(23)20(22,3)4)17-13-9-7-8-10-14(13)18(16)24-17/h7-10,15-18H,1-6H3/t15-,16+,17+,18+,21-,22+/m1/s1
InChIKeyQSAPPJOAPWZMLU-RZAWSJAESA-N
MW322.45 g/mol
LogP5.02
Rot. Bonds

About (1R,2R,3R,10R,11S,12S)-1,12,14,14,15,16-hexamethyl-17-oxapentacyclo[10.2.2.13,10.02,11.04,9]heptadeca-4,6,8,15-tetraen-13-one

(1R,2R,3R,10R,11S,12S)-1,12,14,14,15,16-hexamethyl-17-oxapentacyclo[10.2.2.13,10.02,11.04,9]heptadeca-4,6,8,15-tetraen-13-one (PubChem CID 98536912) has the molecular formula C22H26O2 and a molecular weight of 322.45 g/mol. Its IUPAC name is (1R,2R,3R,10R,11S,12S)-1,12,14,14,15,16-hexamethyl-17-oxapentacyclo[10.2.2.13,10.02,11.04,9]heptadeca-4,6,8,15-tetraen-13-one.

Molecular Properties

Compound Name(1R,2R,3R,10R,11S,12S)-1,12,14,14,15,16-hexamethyl-17-oxapentacyclo[10.2.2.13,10.02,11.04,9]heptadeca-4,6,8,15-tetraen-13-one
PubChem CID98536912
Molecular FormulaC22H26O2
Molecular Weight322.45 g/mol
Exact Mass322.19
IUPAC Name(1R,2R,3R,10R,11S,12S)-1,12,14,14,15,16-hexamethyl-17-oxapentacyclo[10.2.2.13,10.02,11.04,9]heptadeca-4,6,8,15-tetraen-13-one
SMILESCC1=C(C)[C@@]2(C)[C@H]3[C@H]([C@H]4O[C@H]3c3ccccc34)[C@]1(C)C(=O)C2(C)C
InChIInChI=1S/C22H26O2/c1-11-12(2)22(6)16-15(21(11,5)19(23)20(22,3)4)17-13-9-7-8-10-14(13)18(16)24-17/h7-10,15-18H,1-6H3/t15-,16+,17+,18+,21-,22+/m1/s1
InChIKeyQSAPPJOAPWZMLU-RZAWSJAESA-N
XLogP5.02
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.45
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1R,2R,3R,10R,11S,12S)-1,12,14,14,15,16-hexamethyl-17-oxapentacyclo[10.2.2.13,10.02,11.04,9]heptadeca-4,6,8,15-tetraen-13-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3R,10R,11S,12S)-1,12,14,14,15,16-hexamethyl-17-oxapentacyclo[10.2.2.13,10.02,11.04,9]heptadeca-4,6,8,15-tetraen-13-one?
The IUPAC name of (1R,2R,3R,10R,11S,12S)-1,12,14,14,15,16-hexamethyl-17-oxapentacyclo[10.2.2.13,10.02,11.04,9]heptadeca-4,6,8,15-tetraen-13-one (CID 98536912) is (1R,2R,3R,10R,11S,12S)-1,12,14,14,15,16-hexamethyl-17-oxapentacyclo[10.2.2.13,10.02,11.04,9]heptadeca-4,6,8,15-tetraen-13-one.
What is the SMILES notation for (1R,2R,3R,10R,11S,12S)-1,12,14,14,15,16-hexamethyl-17-oxapentacyclo[10.2.2.13,10.02,11.04,9]heptadeca-4,6,8,15-tetraen-13-one?
The canonical SMILES for (1R,2R,3R,10R,11S,12S)-1,12,14,14,15,16-hexamethyl-17-oxapentacyclo[10.2.2.13,10.02,11.04,9]heptadeca-4,6,8,15-tetraen-13-one is CC1=C(C)[C@@]2(C)[C@H]3[C@H]([C@H]4O[C@H]3c3ccccc34)[C@]1(C)C(=O)C2(C)C.
What is the InChIKey of (1R,2R,3R,10R,11S,12S)-1,12,14,14,15,16-hexamethyl-17-oxapentacyclo[10.2.2.13,10.02,11.04,9]heptadeca-4,6,8,15-tetraen-13-one?
The InChIKey is QSAPPJOAPWZMLU-RZAWSJAESA-N. The full InChI is InChI=1S/C22H26O2/c1-11-12(2)22(6)16-15(21(11,5)19(23)20(22,3)4)17-13-9-7-8-10-14(13)18(16)24-17/h7-10,15-18H,1-6H3/t15-,16+,17+,18+,21-,22+/m1/s1.
What are the key properties of (1R,2R,3R,10R,11S,12S)-1,12,14,14,15,16-hexamethyl-17-oxapentacyclo[10.2.2.13,10.02,11.04,9]heptadeca-4,6,8,15-tetraen-13-one?
(1R,2R,3R,10R,11S,12S)-1,12,14,14,15,16-hexamethyl-17-oxapentacyclo[10.2.2.13,10.02,11.04,9]heptadeca-4,6,8,15-tetraen-13-one has a molecular weight of 322.45 g/mol, XLogP of 5.02, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3R,10R,11S,12S)-1,12,14,14,15,16-hexamethyl-17-oxapentacyclo[10.2.2.13,10.02,11.04,9]heptadeca-4,6,8,15-tetraen-13-one is sourced from PubChem (CID 98536912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).