(1R,2R,5R,9E,11S,12S)-1,5,9-trimethyl-12-prop-1-en-2-yl-15-oxatricyclo[10.2.1.02,11]pentadeca-9,13-dien-6-one

C20H28O2 — CID 102254404

IUPAC(1R,2R,5R,9E,11S,12S)-1,5,9-trimethyl-12-prop-1-en-2-yl-15-oxatricyclo[10.2.1.02,11]pentadeca-9,13-dien-6-one
SMILESC=C(C)[C@@]12C=C[C@@](C)(O1)[C@@H]1CC[C@@H](C)C(=O)CC/C(C)=C/[C@@H]12
InChIInChI=1S/C20H28O2/c1-13(2)20-11-10-19(5,22-20)16-8-7-15(4)18(21)9-6-14(3)12-17(16)20/h10-12,15-17H,1,6-9H2,2-5H3/b14-12+/t15-,16-,17+,19-,20-/m1/s1
InChIKeyOUMQMOGVZAXEAE-ACSQGDIBSA-N
MW300.44 g/mol
LogP4.62
Rot. Bonds1

About (1R,2R,5R,9E,11S,12S)-1,5,9-trimethyl-12-prop-1-en-2-yl-15-oxatricyclo[10.2.1.02,11]pentadeca-9,13-dien-6-one

(1R,2R,5R,9E,11S,12S)-1,5,9-trimethyl-12-prop-1-en-2-yl-15-oxatricyclo[10.2.1.02,11]pentadeca-9,13-dien-6-one (PubChem CID 102254404) has the molecular formula C20H28O2 and a molecular weight of 300.44 g/mol. Its IUPAC name is (1R,2R,5R,9E,11S,12S)-1,5,9-trimethyl-12-prop-1-en-2-yl-15-oxatricyclo[10.2.1.02,11]pentadeca-9,13-dien-6-one.

Molecular Properties

Compound Name(1R,2R,5R,9E,11S,12S)-1,5,9-trimethyl-12-prop-1-en-2-yl-15-oxatricyclo[10.2.1.02,11]pentadeca-9,13-dien-6-one
PubChem CID102254404
Molecular FormulaC20H28O2
Molecular Weight300.44 g/mol
Exact Mass300.21
IUPAC Name(1R,2R,5R,9E,11S,12S)-1,5,9-trimethyl-12-prop-1-en-2-yl-15-oxatricyclo[10.2.1.02,11]pentadeca-9,13-dien-6-one
SMILESC=C(C)[C@@]12C=C[C@@](C)(O1)[C@@H]1CC[C@@H](C)C(=O)CC/C(C)=C/[C@@H]12
InChIInChI=1S/C20H28O2/c1-13(2)20-11-10-19(5,22-20)16-8-7-15(4)18(21)9-6-14(3)12-17(16)20/h10-12,15-17H,1,6-9H2,2-5H3/b14-12+/t15-,16-,17+,19-,20-/m1/s1
InChIKeyOUMQMOGVZAXEAE-ACSQGDIBSA-N
XLogP4.62
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.44
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1R,2R,5R,9E,11S,12S)-1,5,9-trimethyl-12-prop-1-en-2-yl-15-oxatricyclo[10.2.1.02,11]pentadeca-9,13-dien-6-one with MolForge

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Related Compounds

(1R,2R,5R,9Z,11S,12R)-1,5,9-trimethyl-12-propan-2-yl-15-oxatricyclo[10.2.1.02,11]pentadec-9-en-6-one
CID 102326041
acetyl acetate;3,7,7-trimethylbicyclo[4.1.0]hept-2-ene
CID 174696157
12-hydroxy-4,8,12,16-tetramethyl-14-oxabicyclo[11.3.1]heptadec-8-ene-5,15-dione
CID 163109260
3,7,11,11-tetramethylbicyclo[8.1.0]undec-2-ene
CID 162801028
(1R,3E,5R,7S,10Z,12S,13S,14S)-1,13-dihydroxy-3,6,6,10,14-pentamethyltricyclo[10.3.0.05,7]pentadeca-3,10-dien-2-one
CID 71561554
(4aS,6S,9aR)-2,6,9,9-tetramethyl-5-methylidene-4,4a,6,7,8,9a-hexahydro-3H-benzo[7]annulene
CID 11241437
2,5-dimethylcyclohept-4-en-1-one
CID 11815431
(1R,3R,7R,10R)-3,7,11,11-tetramethylbicyclo[8.1.0]undecane-2,6-dione
CID 7103251
(4aS,6R,9aR)-2,6,9,9-tetramethyl-4,4a,6,7,8,9a-hexahydro-3H-benzo[7]annulen-5-one
CID 11053192
5-hydroxy-2-methylcycloheptan-1-one
CID 20517423
(1R,2Z,6E,10R)-3,11,11-trimethylbicyclo[8.1.0]undeca-2,6-diene
CID 162901796
(1S,4R,4aS,8aR)-1,6-dimethyl-4-prop-1-en-2-yl-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-ol
CID 163063171

Frequently Asked Questions

What is the IUPAC name of (1R,2R,5R,9E,11S,12S)-1,5,9-trimethyl-12-prop-1-en-2-yl-15-oxatricyclo[10.2.1.02,11]pentadeca-9,13-dien-6-one?
The IUPAC name of (1R,2R,5R,9E,11S,12S)-1,5,9-trimethyl-12-prop-1-en-2-yl-15-oxatricyclo[10.2.1.02,11]pentadeca-9,13-dien-6-one (CID 102254404) is (1R,2R,5R,9E,11S,12S)-1,5,9-trimethyl-12-prop-1-en-2-yl-15-oxatricyclo[10.2.1.02,11]pentadeca-9,13-dien-6-one.
What is the SMILES notation for (1R,2R,5R,9E,11S,12S)-1,5,9-trimethyl-12-prop-1-en-2-yl-15-oxatricyclo[10.2.1.02,11]pentadeca-9,13-dien-6-one?
The canonical SMILES for (1R,2R,5R,9E,11S,12S)-1,5,9-trimethyl-12-prop-1-en-2-yl-15-oxatricyclo[10.2.1.02,11]pentadeca-9,13-dien-6-one is C=C(C)[C@@]12C=C[C@@](C)(O1)[C@@H]1CC[C@@H](C)C(=O)CC/C(C)=C/[C@@H]12.
What is the InChIKey of (1R,2R,5R,9E,11S,12S)-1,5,9-trimethyl-12-prop-1-en-2-yl-15-oxatricyclo[10.2.1.02,11]pentadeca-9,13-dien-6-one?
The InChIKey is OUMQMOGVZAXEAE-ACSQGDIBSA-N. The full InChI is InChI=1S/C20H28O2/c1-13(2)20-11-10-19(5,22-20)16-8-7-15(4)18(21)9-6-14(3)12-17(16)20/h10-12,15-17H,1,6-9H2,2-5H3/b14-12+/t15-,16-,17+,19-,20-/m1/s1.
What are the key properties of (1R,2R,5R,9E,11S,12S)-1,5,9-trimethyl-12-prop-1-en-2-yl-15-oxatricyclo[10.2.1.02,11]pentadeca-9,13-dien-6-one?
(1R,2R,5R,9E,11S,12S)-1,5,9-trimethyl-12-prop-1-en-2-yl-15-oxatricyclo[10.2.1.02,11]pentadeca-9,13-dien-6-one has a molecular weight of 300.44 g/mol, XLogP of 4.62, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,5R,9E,11S,12S)-1,5,9-trimethyl-12-prop-1-en-2-yl-15-oxatricyclo[10.2.1.02,11]pentadeca-9,13-dien-6-one is sourced from PubChem (CID 102254404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).