(1S,2S,5S,7S,11S)-2,5-dimethyl-10-methylidene-2-(4-methylpent-3-enyl)-6-oxatricyclo[9.1.0.05,7]dodecane

C20H32O — CID 16744478

IUPAC(1S,2S,5S,7S,11S)-2,5-dimethyl-10-methylidene-2-(4-methylpent-3-enyl)-6-oxatricyclo[9.1.0.05,7]dodecane
SMILESC=C1CC[C@@H]2O[C@@]2(C)CC[C@](C)(CCC=C(C)C)[C@H]2C[C@H]12
InChIInChI=1S/C20H32O/c1-14(2)7-6-10-19(4)11-12-20(5)18(21-20)9-8-15(3)16-13-17(16)19/h7,16-18H,3,6,8-13H2,1-2,4-5H3/t16-,17+,18+,19+,20+/m1/s1
InChIKeyXRFZADFFCSJKRS-DEPCRRQNSA-N
MW288.47 g/mol
LogP5.66
Rot. Bonds3

About (1S,2S,5S,7S,11S)-2,5-dimethyl-10-methylidene-2-(4-methylpent-3-enyl)-6-oxatricyclo[9.1.0.05,7]dodecane

(1S,2S,5S,7S,11S)-2,5-dimethyl-10-methylidene-2-(4-methylpent-3-enyl)-6-oxatricyclo[9.1.0.05,7]dodecane (PubChem CID 16744478) has the molecular formula C20H32O and a molecular weight of 288.47 g/mol. Its IUPAC name is (1S,2S,5S,7S,11S)-2,5-dimethyl-10-methylidene-2-(4-methylpent-3-enyl)-6-oxatricyclo[9.1.0.05,7]dodecane.

Molecular Properties

Compound Name(1S,2S,5S,7S,11S)-2,5-dimethyl-10-methylidene-2-(4-methylpent-3-enyl)-6-oxatricyclo[9.1.0.05,7]dodecane
PubChem CID16744478
Molecular FormulaC20H32O
Molecular Weight288.47 g/mol
Exact Mass288.25
IUPAC Name(1S,2S,5S,7S,11S)-2,5-dimethyl-10-methylidene-2-(4-methylpent-3-enyl)-6-oxatricyclo[9.1.0.05,7]dodecane
SMILESC=C1CC[C@@H]2O[C@@]2(C)CC[C@](C)(CCC=C(C)C)[C@H]2C[C@H]12
InChIInChI=1S/C20H32O/c1-14(2)7-6-10-19(4)11-12-20(5)18(21-20)9-8-15(3)16-13-17(16)19/h7,16-18H,3,6,8-13H2,1-2,4-5H3/t16-,17+,18+,19+,20+/m1/s1
InChIKeyXRFZADFFCSJKRS-DEPCRRQNSA-N
XLogP5.66
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500288.47
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (1S,2S,5S,7S,11S)-2,5-dimethyl-10-methylidene-2-(4-methylpent-3-enyl)-6-oxatricyclo[9.1.0.05,7]dodecane with MolForge

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Related Compounds

Ginsenoyne N
CID 101084303
2-Methyl-2-(4-methyl-pent-3-enyl)-3-[(3E,7E)-3,8,12-trimethyl-14-(3-methyl-oxiranyl)-tetradeca-3,7-dienyl]-oxirane
CID 44306332
Epoxycembrene A
CID 10859180
(1S,4E,6E,10E,14S)-1,7,11-trimethyl-4-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,6,10-triene
CID 11173749
Pacificin A
CID 11472281
(1S,4S,5S,12R,15S)-15-Isopropenyl-4,9,12-trimethyl-5-oxa-tricyclo[10.3.0.0(4,6)]pentadec-9-ene
CID 51040057
(1R,3S,5S,12S,13S)-1,5,9-trimethyl-13-prop-1-en-2-yl-4-oxatricyclo[10.3.0.03,5]pentadec-8-ene
CID 53320097
(1S,4R,6S,8S,11E,15S)-1,8,12-trimethyl-4-prop-1-en-2-yl-7,16-dioxatricyclo[13.1.0.06,8]hexadec-11-ene
CID 101316745
(1S,4S,6S,9E,12R,15R)-4,9,12-trimethyl-15-prop-1-en-2-yl-5-oxatricyclo[10.3.0.04,6]pentadec-9-ene
CID 10541394
Madolin C
CID 10726986
(E)-5-[(1S,2R,5S,7S,11S)-2,5-dimethyl-10-methylidene-6-oxatricyclo[9.1.0.05,7]dodecan-2-yl]-2-methylpent-3-en-2-ol
CID 16744475
(1R,3S,5S,8E,12S,13S)-1,5,9-trimethyl-13-prop-1-en-2-yl-4-oxatricyclo[10.3.0.03,5]pentadec-8-ene
CID 51040053

Frequently Asked Questions

What is the IUPAC name of (1S,2S,5S,7S,11S)-2,5-dimethyl-10-methylidene-2-(4-methylpent-3-enyl)-6-oxatricyclo[9.1.0.05,7]dodecane?
The IUPAC name of (1S,2S,5S,7S,11S)-2,5-dimethyl-10-methylidene-2-(4-methylpent-3-enyl)-6-oxatricyclo[9.1.0.05,7]dodecane (CID 16744478) is (1S,2S,5S,7S,11S)-2,5-dimethyl-10-methylidene-2-(4-methylpent-3-enyl)-6-oxatricyclo[9.1.0.05,7]dodecane.
What is the SMILES notation for (1S,2S,5S,7S,11S)-2,5-dimethyl-10-methylidene-2-(4-methylpent-3-enyl)-6-oxatricyclo[9.1.0.05,7]dodecane?
The canonical SMILES for (1S,2S,5S,7S,11S)-2,5-dimethyl-10-methylidene-2-(4-methylpent-3-enyl)-6-oxatricyclo[9.1.0.05,7]dodecane is C=C1CC[C@@H]2O[C@@]2(C)CC[C@](C)(CCC=C(C)C)[C@H]2C[C@H]12.
What is the InChIKey of (1S,2S,5S,7S,11S)-2,5-dimethyl-10-methylidene-2-(4-methylpent-3-enyl)-6-oxatricyclo[9.1.0.05,7]dodecane?
The InChIKey is XRFZADFFCSJKRS-DEPCRRQNSA-N. The full InChI is InChI=1S/C20H32O/c1-14(2)7-6-10-19(4)11-12-20(5)18(21-20)9-8-15(3)16-13-17(16)19/h7,16-18H,3,6,8-13H2,1-2,4-5H3/t16-,17+,18+,19+,20+/m1/s1.
What are the key properties of (1S,2S,5S,7S,11S)-2,5-dimethyl-10-methylidene-2-(4-methylpent-3-enyl)-6-oxatricyclo[9.1.0.05,7]dodecane?
(1S,2S,5S,7S,11S)-2,5-dimethyl-10-methylidene-2-(4-methylpent-3-enyl)-6-oxatricyclo[9.1.0.05,7]dodecane has a molecular weight of 288.47 g/mol, XLogP of 5.66, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5S,7S,11S)-2,5-dimethyl-10-methylidene-2-(4-methylpent-3-enyl)-6-oxatricyclo[9.1.0.05,7]dodecane is sourced from PubChem (CID 16744478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).