(1R,2R,5E,9S,10R)-9-[2-[(2R)-3,3-dimethyloxiran-2-yl]ethyl]-2,6,9-trimethylbicyclo[8.1.0]undec-5-en-2-ol

C20H34O2 — CID 163033124

IUPAC(1R,2R,5E,9S,10R)-9-[2-[(2R)-3,3-dimethyloxiran-2-yl]ethyl]-2,6,9-trimethylbicyclo[8.1.0]undec-5-en-2-ol
SMILESC/C1=C\CC[C@@](C)(O)[C@@H]2C[C@H]2[C@](C)(CC[C@H]2OC2(C)C)CC1
InChIInChI=1S/C20H34O2/c1-14-7-6-10-20(5,21)16-13-15(16)19(4,11-8-14)12-9-17-18(2,3)22-17/h7,15-17,21H,6,8-13H2,1-5H3/b14-7+/t15-,16-,17-,19+,20-/m1/s1
InChIKeyQKLGKQRGXGCRAI-NIPJHVHWSA-N
MW306.49 g/mol
LogP4.86
Rot. Bonds3

About (1R,2R,5E,9S,10R)-9-[2-[(2R)-3,3-dimethyloxiran-2-yl]ethyl]-2,6,9-trimethylbicyclo[8.1.0]undec-5-en-2-ol

(1R,2R,5E,9S,10R)-9-[2-[(2R)-3,3-dimethyloxiran-2-yl]ethyl]-2,6,9-trimethylbicyclo[8.1.0]undec-5-en-2-ol (PubChem CID 163033124) has the molecular formula C20H34O2 and a molecular weight of 306.49 g/mol. Its IUPAC name is (1R,2R,5E,9S,10R)-9-[2-[(2R)-3,3-dimethyloxiran-2-yl]ethyl]-2,6,9-trimethylbicyclo[8.1.0]undec-5-en-2-ol.

Molecular Properties

Compound Name(1R,2R,5E,9S,10R)-9-[2-[(2R)-3,3-dimethyloxiran-2-yl]ethyl]-2,6,9-trimethylbicyclo[8.1.0]undec-5-en-2-ol
PubChem CID163033124
Molecular FormulaC20H34O2
Molecular Weight306.49 g/mol
Exact Mass306.26
IUPAC Name(1R,2R,5E,9S,10R)-9-[2-[(2R)-3,3-dimethyloxiran-2-yl]ethyl]-2,6,9-trimethylbicyclo[8.1.0]undec-5-en-2-ol
SMILESC/C1=C\CC[C@@](C)(O)[C@@H]2C[C@H]2[C@](C)(CC[C@H]2OC2(C)C)CC1
InChIInChI=1S/C20H34O2/c1-14-7-6-10-20(5,21)16-13-15(16)19(4,11-8-14)12-9-17-18(2,3)22-17/h7,15-17,21H,6,8-13H2,1-5H3/b14-7+/t15-,16-,17-,19+,20-/m1/s1
InChIKeyQKLGKQRGXGCRAI-NIPJHVHWSA-N
XLogP4.86
TPSA32.76 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.49
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,5E,9S,10R)-9-[2-[(2R)-3,3-dimethyloxiran-2-yl]ethyl]-2,6,9-trimethylbicyclo[8.1.0]undec-5-en-2-ol?
The IUPAC name of (1R,2R,5E,9S,10R)-9-[2-[(2R)-3,3-dimethyloxiran-2-yl]ethyl]-2,6,9-trimethylbicyclo[8.1.0]undec-5-en-2-ol (CID 163033124) is (1R,2R,5E,9S,10R)-9-[2-[(2R)-3,3-dimethyloxiran-2-yl]ethyl]-2,6,9-trimethylbicyclo[8.1.0]undec-5-en-2-ol.
What is the SMILES notation for (1R,2R,5E,9S,10R)-9-[2-[(2R)-3,3-dimethyloxiran-2-yl]ethyl]-2,6,9-trimethylbicyclo[8.1.0]undec-5-en-2-ol?
The canonical SMILES for (1R,2R,5E,9S,10R)-9-[2-[(2R)-3,3-dimethyloxiran-2-yl]ethyl]-2,6,9-trimethylbicyclo[8.1.0]undec-5-en-2-ol is C/C1=C\CC[C@@](C)(O)[C@@H]2C[C@H]2[C@](C)(CC[C@H]2OC2(C)C)CC1.
What is the InChIKey of (1R,2R,5E,9S,10R)-9-[2-[(2R)-3,3-dimethyloxiran-2-yl]ethyl]-2,6,9-trimethylbicyclo[8.1.0]undec-5-en-2-ol?
The InChIKey is QKLGKQRGXGCRAI-NIPJHVHWSA-N. The full InChI is InChI=1S/C20H34O2/c1-14-7-6-10-20(5,21)16-13-15(16)19(4,11-8-14)12-9-17-18(2,3)22-17/h7,15-17,21H,6,8-13H2,1-5H3/b14-7+/t15-,16-,17-,19+,20-/m1/s1.
What are the key properties of (1R,2R,5E,9S,10R)-9-[2-[(2R)-3,3-dimethyloxiran-2-yl]ethyl]-2,6,9-trimethylbicyclo[8.1.0]undec-5-en-2-ol?
(1R,2R,5E,9S,10R)-9-[2-[(2R)-3,3-dimethyloxiran-2-yl]ethyl]-2,6,9-trimethylbicyclo[8.1.0]undec-5-en-2-ol has a molecular weight of 306.49 g/mol, XLogP of 4.86, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,5E,9S,10R)-9-[2-[(2R)-3,3-dimethyloxiran-2-yl]ethyl]-2,6,9-trimethylbicyclo[8.1.0]undec-5-en-2-ol is sourced from PubChem (CID 163033124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).