(1R,4S,7S,8E,12S)-4,12-dimethyl-9-propan-2-yl-7-prop-1-en-2-yl-13-oxabicyclo[10.1.0]tridec-8-en-6-one

C20H32O2 — CID 23247443

IUPAC(1R,4S,7S,8E,12S)-4,12-dimethyl-9-propan-2-yl-7-prop-1-en-2-yl-13-oxabicyclo[10.1.0]tridec-8-en-6-one
SMILESC=C(C)[C@@H]1/C=C(/C(C)C)CC[C@]2(C)O[C@@H]2CC[C@H](C)CC1=O
InChIInChI=1S/C20H32O2/c1-13(2)16-9-10-20(6)19(22-20)8-7-15(5)11-18(21)17(12-16)14(3)4/h12-13,15,17,19H,3,7-11H2,1-2,4-6H3/b16-12+/t15-,17-,19+,20-/m0/s1
InChIKeyXCLKNXURBGEDOT-HNRFUKNOSA-N
MW304.47 g/mol
LogP5.09
Rot. Bonds2

About (1R,4S,7S,8E,12S)-4,12-dimethyl-9-propan-2-yl-7-prop-1-en-2-yl-13-oxabicyclo[10.1.0]tridec-8-en-6-one

(1R,4S,7S,8E,12S)-4,12-dimethyl-9-propan-2-yl-7-prop-1-en-2-yl-13-oxabicyclo[10.1.0]tridec-8-en-6-one (PubChem CID 23247443) has the molecular formula C20H32O2 and a molecular weight of 304.47 g/mol. Its IUPAC name is (1R,4S,7S,8E,12S)-4,12-dimethyl-9-propan-2-yl-7-prop-1-en-2-yl-13-oxabicyclo[10.1.0]tridec-8-en-6-one.

Molecular Properties

Compound Name(1R,4S,7S,8E,12S)-4,12-dimethyl-9-propan-2-yl-7-prop-1-en-2-yl-13-oxabicyclo[10.1.0]tridec-8-en-6-one
PubChem CID23247443
Molecular FormulaC20H32O2
Molecular Weight304.47 g/mol
Exact Mass304.24
IUPAC Name(1R,4S,7S,8E,12S)-4,12-dimethyl-9-propan-2-yl-7-prop-1-en-2-yl-13-oxabicyclo[10.1.0]tridec-8-en-6-one
SMILESC=C(C)[C@@H]1/C=C(/C(C)C)CC[C@]2(C)O[C@@H]2CC[C@H](C)CC1=O
InChIInChI=1S/C20H32O2/c1-13(2)16-9-10-20(6)19(22-20)8-7-15(5)11-18(21)17(12-16)14(3)4/h12-13,15,17,19H,3,7-11H2,1-2,4-6H3/b16-12+/t15-,17-,19+,20-/m0/s1
InChIKeyXCLKNXURBGEDOT-HNRFUKNOSA-N
XLogP5.09
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.47
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1R,4S,7S,8E,12S)-4,12-dimethyl-9-propan-2-yl-7-prop-1-en-2-yl-13-oxabicyclo[10.1.0]tridec-8-en-6-one with MolForge

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Related Compounds

6-methyl-5-[[(2S,3S)-3-methyl-3-[(E)-4-oxopent-2-enyl]oxiran-2-yl]methyl]hept-6-en-2-one
CID 155522167
Grandilobatin B
CID 24899405
(1R,4R,6R,9Z,12S)-4,9,12-trimethyl-15-propan-2-yl-5-oxatricyclo[10.3.0.04,6]pentadeca-9,14-dien-13-one
CID 46833411
(1R,3E,7S,8S,11S,12S)-7,8-Epoxy-14-oxo-3,18-dolabelladiene
CID 51040055
rel-(1R,3Z,7S,8S,11S,12S)-7,8-Epoxy-14-oxo-3,18-dolabelladiene
CID 51040056
(R-(E,E))-6,10-Dimethyl-12-(3,3-dimethyloxiranyl)-5,9-dodecadien-2-one
CID 6446781
Leptodienone B
CID 25110933
(1S,4R,6R,9E,12R)-4,9,12-trimethyl-15-propan-2-ylidene-5-oxatricyclo[10.3.0.04,6]pentadec-9-en-14-one
CID 164609000
Leptodienone A
CID 25110932
(1S,4S,6S,9E,12R)-4,9,12-trimethyl-15-propan-2-yl-5-oxatricyclo[10.3.0.04,6]pentadeca-9,14-dien-13-one
CID 10380209
methyl 2-[(1R,4E,6E,10E,14R)-4,10,14-trimethyl-15-oxabicyclo[12.1.0]pentadeca-4,6,10-trien-7-yl]propanoate
CID 10544586
Lophodienone
CID 16099468

Frequently Asked Questions

What is the IUPAC name of (1R,4S,7S,8E,12S)-4,12-dimethyl-9-propan-2-yl-7-prop-1-en-2-yl-13-oxabicyclo[10.1.0]tridec-8-en-6-one?
The IUPAC name of (1R,4S,7S,8E,12S)-4,12-dimethyl-9-propan-2-yl-7-prop-1-en-2-yl-13-oxabicyclo[10.1.0]tridec-8-en-6-one (CID 23247443) is (1R,4S,7S,8E,12S)-4,12-dimethyl-9-propan-2-yl-7-prop-1-en-2-yl-13-oxabicyclo[10.1.0]tridec-8-en-6-one.
What is the SMILES notation for (1R,4S,7S,8E,12S)-4,12-dimethyl-9-propan-2-yl-7-prop-1-en-2-yl-13-oxabicyclo[10.1.0]tridec-8-en-6-one?
The canonical SMILES for (1R,4S,7S,8E,12S)-4,12-dimethyl-9-propan-2-yl-7-prop-1-en-2-yl-13-oxabicyclo[10.1.0]tridec-8-en-6-one is C=C(C)[C@@H]1/C=C(/C(C)C)CC[C@]2(C)O[C@@H]2CC[C@H](C)CC1=O.
What is the InChIKey of (1R,4S,7S,8E,12S)-4,12-dimethyl-9-propan-2-yl-7-prop-1-en-2-yl-13-oxabicyclo[10.1.0]tridec-8-en-6-one?
The InChIKey is XCLKNXURBGEDOT-HNRFUKNOSA-N. The full InChI is InChI=1S/C20H32O2/c1-13(2)16-9-10-20(6)19(22-20)8-7-15(5)11-18(21)17(12-16)14(3)4/h12-13,15,17,19H,3,7-11H2,1-2,4-6H3/b16-12+/t15-,17-,19+,20-/m0/s1.
What are the key properties of (1R,4S,7S,8E,12S)-4,12-dimethyl-9-propan-2-yl-7-prop-1-en-2-yl-13-oxabicyclo[10.1.0]tridec-8-en-6-one?
(1R,4S,7S,8E,12S)-4,12-dimethyl-9-propan-2-yl-7-prop-1-en-2-yl-13-oxabicyclo[10.1.0]tridec-8-en-6-one has a molecular weight of 304.47 g/mol, XLogP of 5.09, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,7S,8E,12S)-4,12-dimethyl-9-propan-2-yl-7-prop-1-en-2-yl-13-oxabicyclo[10.1.0]tridec-8-en-6-one is sourced from PubChem (CID 23247443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).