(E)-5-[(1R,2S,5R,7R,11R)-2,5-dimethyl-10-methylidene-6-oxatricyclo[9.1.0.05,7]dodecan-2-yl]-2-methylpent-3-en-2-ol

C20H32O2 — CID 163024036

IUPAC(E)-5-[(1R,2S,5R,7R,11R)-2,5-dimethyl-10-methylidene-6-oxatricyclo[9.1.0.05,7]dodecan-2-yl]-2-methylpent-3-en-2-ol
SMILESC=C1CC[C@H]2O[C@]2(C)CC[C@@](C)(C/C=C/C(C)(C)O)[C@@H]2C[C@@H]12
InChIInChI=1S/C20H32O2/c1-14-7-8-17-20(5,22-17)12-11-19(4,16-13-15(14)16)10-6-9-18(2,3)21/h6,9,15-17,21H,1,7-8,10-13H2,2-5H3/b9-6+/t15-,16+,17+,19+,20+/m0/s1
InChIKeyHYYLPNGSMPGSAH-ZHNCUONASA-N
MW304.47 g/mol
LogP4.63
Rot. Bonds3

About (E)-5-[(1R,2S,5R,7R,11R)-2,5-dimethyl-10-methylidene-6-oxatricyclo[9.1.0.05,7]dodecan-2-yl]-2-methylpent-3-en-2-ol

(E)-5-[(1R,2S,5R,7R,11R)-2,5-dimethyl-10-methylidene-6-oxatricyclo[9.1.0.05,7]dodecan-2-yl]-2-methylpent-3-en-2-ol (PubChem CID 163024036) has the molecular formula C20H32O2 and a molecular weight of 304.47 g/mol. Its IUPAC name is (E)-5-[(1R,2S,5R,7R,11R)-2,5-dimethyl-10-methylidene-6-oxatricyclo[9.1.0.05,7]dodecan-2-yl]-2-methylpent-3-en-2-ol.

Molecular Properties

Compound Name(E)-5-[(1R,2S,5R,7R,11R)-2,5-dimethyl-10-methylidene-6-oxatricyclo[9.1.0.05,7]dodecan-2-yl]-2-methylpent-3-en-2-ol
PubChem CID163024036
Molecular FormulaC20H32O2
Molecular Weight304.47 g/mol
Exact Mass304.24
IUPAC Name(E)-5-[(1R,2S,5R,7R,11R)-2,5-dimethyl-10-methylidene-6-oxatricyclo[9.1.0.05,7]dodecan-2-yl]-2-methylpent-3-en-2-ol
SMILESC=C1CC[C@H]2O[C@]2(C)CC[C@@](C)(C/C=C/C(C)(C)O)[C@@H]2C[C@@H]12
InChIInChI=1S/C20H32O2/c1-14-7-8-17-20(5,22-17)12-11-19(4,16-13-15(14)16)10-6-9-18(2,3)21/h6,9,15-17,21H,1,7-8,10-13H2,2-5H3/b9-6+/t15-,16+,17+,19+,20+/m0/s1
InChIKeyHYYLPNGSMPGSAH-ZHNCUONASA-N
XLogP4.63
TPSA32.76 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.47
LogP ≤ 54.63
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'}

Analyze (E)-5-[(1R,2S,5R,7R,11R)-2,5-dimethyl-10-methylidene-6-oxatricyclo[9.1.0.05,7]dodecan-2-yl]-2-methylpent-3-en-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-5-[(1R,2S,5R,7R,11R)-2,5-dimethyl-10-methylidene-6-oxatricyclo[9.1.0.05,7]dodecan-2-yl]-2-methylpent-3-en-2-ol?
The IUPAC name of (E)-5-[(1R,2S,5R,7R,11R)-2,5-dimethyl-10-methylidene-6-oxatricyclo[9.1.0.05,7]dodecan-2-yl]-2-methylpent-3-en-2-ol (CID 163024036) is (E)-5-[(1R,2S,5R,7R,11R)-2,5-dimethyl-10-methylidene-6-oxatricyclo[9.1.0.05,7]dodecan-2-yl]-2-methylpent-3-en-2-ol.
What is the SMILES notation for (E)-5-[(1R,2S,5R,7R,11R)-2,5-dimethyl-10-methylidene-6-oxatricyclo[9.1.0.05,7]dodecan-2-yl]-2-methylpent-3-en-2-ol?
The canonical SMILES for (E)-5-[(1R,2S,5R,7R,11R)-2,5-dimethyl-10-methylidene-6-oxatricyclo[9.1.0.05,7]dodecan-2-yl]-2-methylpent-3-en-2-ol is C=C1CC[C@H]2O[C@]2(C)CC[C@@](C)(C/C=C/C(C)(C)O)[C@@H]2C[C@@H]12.
What is the InChIKey of (E)-5-[(1R,2S,5R,7R,11R)-2,5-dimethyl-10-methylidene-6-oxatricyclo[9.1.0.05,7]dodecan-2-yl]-2-methylpent-3-en-2-ol?
The InChIKey is HYYLPNGSMPGSAH-ZHNCUONASA-N. The full InChI is InChI=1S/C20H32O2/c1-14-7-8-17-20(5,22-17)12-11-19(4,16-13-15(14)16)10-6-9-18(2,3)21/h6,9,15-17,21H,1,7-8,10-13H2,2-5H3/b9-6+/t15-,16+,17+,19+,20+/m0/s1.
What are the key properties of (E)-5-[(1R,2S,5R,7R,11R)-2,5-dimethyl-10-methylidene-6-oxatricyclo[9.1.0.05,7]dodecan-2-yl]-2-methylpent-3-en-2-ol?
(E)-5-[(1R,2S,5R,7R,11R)-2,5-dimethyl-10-methylidene-6-oxatricyclo[9.1.0.05,7]dodecan-2-yl]-2-methylpent-3-en-2-ol has a molecular weight of 304.47 g/mol, XLogP of 4.63, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-[(1R,2S,5R,7R,11R)-2,5-dimethyl-10-methylidene-6-oxatricyclo[9.1.0.05,7]dodecan-2-yl]-2-methylpent-3-en-2-ol is sourced from PubChem (CID 163024036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).