1-[(1R,4R,6R,10S,12R)-4,12-dimethyl-9-methylidene-5-oxatricyclo[8.2.0.04,6]dodecan-12-yl]-4-methylpent-3-en-1-one

C20H30O2 — CID 162931128

IUPAC1-[(1R,4R,6R,10S,12R)-4,12-dimethyl-9-methylidene-5-oxatricyclo[8.2.0.04,6]dodecan-12-yl]-4-methylpent-3-en-1-one
SMILESC=C1CC[C@H]2O[C@]2(C)CC[C@@H]2[C@@H]1C[C@@]2(C)C(=O)CC=C(C)C
InChIInChI=1S/C20H30O2/c1-13(2)6-8-17(21)19(4)12-15-14(3)7-9-18-20(5,22-18)11-10-16(15)19/h6,15-16,18H,3,7-12H2,1-2,4-5H3/t15-,16-,18-,19-,20-/m1/s1
InChIKeyXVPDOCBZABKZFW-YKXHTNLXSA-N
MW302.46 g/mol
LogP4.84
Rot. Bonds3

About 1-[(1R,4R,6R,10S,12R)-4,12-dimethyl-9-methylidene-5-oxatricyclo[8.2.0.04,6]dodecan-12-yl]-4-methylpent-3-en-1-one

1-[(1R,4R,6R,10S,12R)-4,12-dimethyl-9-methylidene-5-oxatricyclo[8.2.0.04,6]dodecan-12-yl]-4-methylpent-3-en-1-one (PubChem CID 162931128) has the molecular formula C20H30O2 and a molecular weight of 302.46 g/mol. Its IUPAC name is 1-[(1R,4R,6R,10S,12R)-4,12-dimethyl-9-methylidene-5-oxatricyclo[8.2.0.04,6]dodecan-12-yl]-4-methylpent-3-en-1-one.

Molecular Properties

Compound Name1-[(1R,4R,6R,10S,12R)-4,12-dimethyl-9-methylidene-5-oxatricyclo[8.2.0.04,6]dodecan-12-yl]-4-methylpent-3-en-1-one
PubChem CID162931128
Molecular FormulaC20H30O2
Molecular Weight302.46 g/mol
Exact Mass302.22
IUPAC Name1-[(1R,4R,6R,10S,12R)-4,12-dimethyl-9-methylidene-5-oxatricyclo[8.2.0.04,6]dodecan-12-yl]-4-methylpent-3-en-1-one
SMILESC=C1CC[C@H]2O[C@]2(C)CC[C@@H]2[C@@H]1C[C@@]2(C)C(=O)CC=C(C)C
InChIInChI=1S/C20H30O2/c1-13(2)6-8-17(21)19(4)12-15-14(3)7-9-18-20(5,22-18)11-10-16(15)19/h6,15-16,18H,3,7-12H2,1-2,4-5H3/t15-,16-,18-,19-,20-/m1/s1
InChIKeyXVPDOCBZABKZFW-YKXHTNLXSA-N
XLogP4.84
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.46
LogP ≤ 54.84
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 1-[(1R,4R,6R,10S,12R)-4,12-dimethyl-9-methylidene-5-oxatricyclo[8.2.0.04,6]dodecan-12-yl]-4-methylpent-3-en-1-one with MolForge

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Related Compounds

[5-[(1R,4S,6R,10S,12S)-4,12-dimethyl-9-methylidene-5-oxatricyclo[8.2.0.04,6]dodecan-12-yl]-2-methyl-5-oxopentan-2-yl] acetate
CID 101412143
1-(6,10-dimethyl-2-methylidene-10-bicyclo[7.2.0]undec-5-enyl)-4-methylpent-3-en-1-one
CID 74076151
(1S,4S,10R,14S)-4-methyl-9-methylidene-14-(4-methylpent-3-enyl)-5,12-dioxatricyclo[8.4.0.04,6]tetradecan-13-one
CID 163022424
[(1S,4S,6S,10R,11S)-14-(1-acetyloxy-4-methylpent-3-enyl)-4-methyl-9-methylidene-5,12-dioxatricyclo[8.4.0.04,6]tetradec-13-en-11-yl] acetate
CID 10070657
(1S,10R)-4,13,13-trimethyl-9-methylidene-5,11-dioxatricyclo[8.3.0.04,6]tridecan-12-one
CID 129316957
12-(hydroxymethyl)-4,12-dimethyl-5-oxatricyclo[8.2.0.04,6]dodecan-9-one
CID 14543516
[(5S)-5-acetyloxy-2-(acetyloxymethyl)-5-[(1S,4S,6R,10R,11R)-11-acetyloxy-4-methyl-9-methylidene-5,12-dioxatricyclo[8.4.0.04,6]tetradec-13-en-14-yl]pent-2-enyl] acetate
CID 163109164
5-(2,5-dimethyl-10-methylidene-6-oxatricyclo[9.1.0.05,7]dodecan-2-yl)-2-methylpent-3-en-2-ol
CID 73319127
1-[(1aR,2aR,5S,5aS,7aS)-2a,7a-dimethyl-1a,2,3,4,5,5a,6,7-octahydroazuleno[5,6-b]oxiren-5-yl]ethanone
CID 10998619
(3R,4S)-4,12,12-trimethyl-9-methylidene-5-oxatricyclo[8.2.0.04,6]dodecan-3-ol
CID 22297359
[(1R,4E,7S,11R,14R)-11-hydroxy-14-methyl-10-methylidene-7-prop-1-en-2-yl-15-oxabicyclo[12.1.0]pentadec-4-en-4-yl]methyl acetate
CID 71466878
(1S,4S,9S)-4-[(3Z)-hepta-3,6-dien-3-yl]-1,5-dimethyl-6-methylidene-10-oxabicyclo[7.1.0]decane
CID 90345902

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,4R,6R,10S,12R)-4,12-dimethyl-9-methylidene-5-oxatricyclo[8.2.0.04,6]dodecan-12-yl]-4-methylpent-3-en-1-one?
The IUPAC name of 1-[(1R,4R,6R,10S,12R)-4,12-dimethyl-9-methylidene-5-oxatricyclo[8.2.0.04,6]dodecan-12-yl]-4-methylpent-3-en-1-one (CID 162931128) is 1-[(1R,4R,6R,10S,12R)-4,12-dimethyl-9-methylidene-5-oxatricyclo[8.2.0.04,6]dodecan-12-yl]-4-methylpent-3-en-1-one.
What is the SMILES notation for 1-[(1R,4R,6R,10S,12R)-4,12-dimethyl-9-methylidene-5-oxatricyclo[8.2.0.04,6]dodecan-12-yl]-4-methylpent-3-en-1-one?
The canonical SMILES for 1-[(1R,4R,6R,10S,12R)-4,12-dimethyl-9-methylidene-5-oxatricyclo[8.2.0.04,6]dodecan-12-yl]-4-methylpent-3-en-1-one is C=C1CC[C@H]2O[C@]2(C)CC[C@@H]2[C@@H]1C[C@@]2(C)C(=O)CC=C(C)C.
What is the InChIKey of 1-[(1R,4R,6R,10S,12R)-4,12-dimethyl-9-methylidene-5-oxatricyclo[8.2.0.04,6]dodecan-12-yl]-4-methylpent-3-en-1-one?
The InChIKey is XVPDOCBZABKZFW-YKXHTNLXSA-N. The full InChI is InChI=1S/C20H30O2/c1-13(2)6-8-17(21)19(4)12-15-14(3)7-9-18-20(5,22-18)11-10-16(15)19/h6,15-16,18H,3,7-12H2,1-2,4-5H3/t15-,16-,18-,19-,20-/m1/s1.
What are the key properties of 1-[(1R,4R,6R,10S,12R)-4,12-dimethyl-9-methylidene-5-oxatricyclo[8.2.0.04,6]dodecan-12-yl]-4-methylpent-3-en-1-one?
1-[(1R,4R,6R,10S,12R)-4,12-dimethyl-9-methylidene-5-oxatricyclo[8.2.0.04,6]dodecan-12-yl]-4-methylpent-3-en-1-one has a molecular weight of 302.46 g/mol, XLogP of 4.84, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,4R,6R,10S,12R)-4,12-dimethyl-9-methylidene-5-oxatricyclo[8.2.0.04,6]dodecan-12-yl]-4-methylpent-3-en-1-one is sourced from PubChem (CID 162931128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).