(1R,2R,6R,7R,8R,9R,12E)-9,13-dimethyl-3-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-12-en-9-ol

C40H64O4 — CID 139092520

IUPAC(1R,2R,6R,7R,8R,9R,12E)-9,13-dimethyl-3-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-12-en-9-ol
SMILESC=C1CC[C@H](C(C)C)[C@@H]2[C@H]1[C@H]1C/C(C)=C\CC[C@@](C)(O)[C@@H]2O1.C=C1CC[C@H](C(C)C)[C@@H]2[C@H]1[C@H]1C/C(C)=C\CC[C@@](C)(O)[C@@H]2O1
InChIInChI=1S/2C20H32O2/c2*1-12(2)15-9-8-14(4)17-16-11-13(3)7-6-10-20(5,21)19(22-16)18(15)17/h2*7,12,15-19,21H,4,6,8-11H2,1-3,5H3/b2*13-7-/t2*15-,16-,17-,18-,19-,20-/m11/s1
InChIKeyNJKKYMCWMGFYTG-VPNAZHPPSA-N
MW608.95 g/mol
LogP8.98
Rot. Bonds2

About (1R,2R,6R,7R,8R,9R,12E)-9,13-dimethyl-3-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-12-en-9-ol

(1R,2R,6R,7R,8R,9R,12E)-9,13-dimethyl-3-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-12-en-9-ol (PubChem CID 139092520) has the molecular formula C40H64O4 and a molecular weight of 608.95 g/mol. Its IUPAC name is (1R,2R,6R,7R,8R,9R,12E)-9,13-dimethyl-3-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-12-en-9-ol.

Molecular Properties

Compound Name(1R,2R,6R,7R,8R,9R,12E)-9,13-dimethyl-3-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-12-en-9-ol
PubChem CID139092520
Molecular FormulaC40H64O4
Molecular Weight608.95 g/mol
Exact Mass608.48
IUPAC Name(1R,2R,6R,7R,8R,9R,12E)-9,13-dimethyl-3-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-12-en-9-ol
SMILESC=C1CC[C@H](C(C)C)[C@@H]2[C@H]1[C@H]1C/C(C)=C\CC[C@@](C)(O)[C@@H]2O1.C=C1CC[C@H](C(C)C)[C@@H]2[C@H]1[C@H]1C/C(C)=C\CC[C@@](C)(O)[C@@H]2O1
InChIInChI=1S/2C20H32O2/c2*1-12(2)15-9-8-14(4)17-16-11-13(3)7-6-10-20(5,21)19(22-16)18(15)17/h2*7,12,15-19,21H,4,6,8-11H2,1-3,5H3/b2*13-7-/t2*15-,16-,17-,18-,19-,20-/m11/s1
InChIKeyNJKKYMCWMGFYTG-VPNAZHPPSA-N
XLogP8.98
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.95
LogP ≤ 58.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,2R,6R,7R,8R,9R,12E)-9,13-dimethyl-3-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-12-en-9-ol with MolForge

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Related Compounds

[(1R,2R,6R,7R,8S,9R,12Z)-9,13-dimethyl-3-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-12-en-9-yl] butanoate
CID 154730802
(1S,2R,6R,7R,8S,9R,12S,13S)-9,13-dimethyl-3-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecane-9,12,13-triol
CID 163028292
(1R,5S,6S,8R,9R,13R,14R)-2,6-dimethyl-10-methylidene-13-propan-2-yl-15,16-dioxatetracyclo[6.6.1.12,5.09,14]hexadecan-6-ol
CID 134939953
[(1R,2R,6R,7R,8R,9R,12S,13S)-12,13-dihydroxy-9,13-dimethyl-3-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-9-yl] acetate
CID 14313366
[(1S,2R,3S,6S,7S,8S,9S,12Z)-9-acetyloxy-3,9,13-trimethyl-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-12-en-3-yl] acetate
CID 101067699
[(1R,2R,6R,7R,8R,9R,13S)-13-hydroxy-9,13-dimethyl-3-methylidene-12-oxo-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-9-yl] benzoate
CID 11408058
[(1R,2R,6R,7R,8R,13S)-9,13-dimethyl-3-methylidene-12-oxo-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-9-yl] acetate
CID 162969619
[(1R,2S,3R,4R,7R,8R,14R)-14-acetyloxy-3-(2-acetyloxypropan-2-yl)-10,14-dimethyl-6-methylidene-15-oxatricyclo[6.6.1.02,7]pentadec-10-en-4-yl] acetate
CID 162864024
[(1R,2S,3R,4R,7R,8R,10Z,14R)-14-acetyloxy-3-(2-acetyloxypropan-2-yl)-10,14-dimethyl-6-methylidene-15-oxatricyclo[6.6.1.02,7]pentadec-10-en-4-yl] acetate
CID 102458560
[(1S,2R,3S,6S,7S,8S,9S,12R)-9,12-dihydroxy-3,9-dimethyl-13-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-3-yl] acetate
CID 162880400
[(1R,2R,3R,7S,8R,10S,11S,14R)-10,14-dihydroxy-6,10,14-trimethyl-3-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-5-en-11-yl] acetate
CID 134762171
[(1S,2R,4R,5S,6R,7R,8R,9R,12E)-4,5-diacetyloxy-9,13-dimethyl-3-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-12-en-9-yl] butanoate
CID 162967461

Frequently Asked Questions

What is the IUPAC name of (1R,2R,6R,7R,8R,9R,12E)-9,13-dimethyl-3-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-12-en-9-ol?
The IUPAC name of (1R,2R,6R,7R,8R,9R,12E)-9,13-dimethyl-3-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-12-en-9-ol (CID 139092520) is (1R,2R,6R,7R,8R,9R,12E)-9,13-dimethyl-3-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-12-en-9-ol.
What is the SMILES notation for (1R,2R,6R,7R,8R,9R,12E)-9,13-dimethyl-3-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-12-en-9-ol?
The canonical SMILES for (1R,2R,6R,7R,8R,9R,12E)-9,13-dimethyl-3-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-12-en-9-ol is C=C1CC[C@H](C(C)C)[C@@H]2[C@H]1[C@H]1C/C(C)=C\CC[C@@](C)(O)[C@@H]2O1.C=C1CC[C@H](C(C)C)[C@@H]2[C@H]1[C@H]1C/C(C)=C\CC[C@@](C)(O)[C@@H]2O1.
What is the InChIKey of (1R,2R,6R,7R,8R,9R,12E)-9,13-dimethyl-3-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-12-en-9-ol?
The InChIKey is NJKKYMCWMGFYTG-VPNAZHPPSA-N. The full InChI is InChI=1S/2C20H32O2/c2*1-12(2)15-9-8-14(4)17-16-11-13(3)7-6-10-20(5,21)19(22-16)18(15)17/h2*7,12,15-19,21H,4,6,8-11H2,1-3,5H3/b2*13-7-/t2*15-,16-,17-,18-,19-,20-/m11/s1.
What are the key properties of (1R,2R,6R,7R,8R,9R,12E)-9,13-dimethyl-3-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-12-en-9-ol?
(1R,2R,6R,7R,8R,9R,12E)-9,13-dimethyl-3-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-12-en-9-ol has a molecular weight of 608.95 g/mol, XLogP of 8.98, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,6R,7R,8R,9R,12E)-9,13-dimethyl-3-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-12-en-9-ol is sourced from PubChem (CID 139092520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).