(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

C20H32O2 — CID 16744475

IUPAC(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
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+/m1/s1
InChIKeyHYYLPNGSMPGSAH-IEDYTHPGSA-N
MW304.47 g/mol
LogP4.63
Rot. Bonds3

About (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

(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 (PubChem CID 16744475) has the molecular formula C20H32O2 and a molecular weight of 304.47 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID16744475
Molecular FormulaC20H32O2
Molecular Weight304.47 g/mol
Exact Mass304.24
IUPAC Name(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
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+/m1/s1
InChIKeyHYYLPNGSMPGSAH-IEDYTHPGSA-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-[(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 with MolForge

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Related Compounds

Pacificin F
CID 21574267
Pacificin A
CID 11472281
Pacificin C(rel)
CID 11484538
Pacificin B
CID 11738798
Hypocoprin A
CID 122177429
(1S,4S,5E,7R,10E,14S)-1,7,11-trimethyl-4-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-5,10-dien-7-ol
CID 14137231
lochmolin H
CID 14606994
(1R,3R,5S,7R,8E,12R)-1,5,9-trimethyl-13-propan-2-yl-4-oxatricyclo[10.3.0.03,5]pentadeca-8,13-dien-7-ol
CID 15690557
2,5-Dimethyl-10-methylidene-2-(4-methylpent-3-enyl)-6-oxatricyclo[9.1.0.05,7]dodecane
CID 73319130
(1S,4S,5Z,7R,10Z,14S)-1,7,11-trimethyl-4-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-5,10-dien-7-ol
CID 90474744
(1S,4E,6S,8S,9E,11S,14S)-4,8,14-trimethyl-11-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,9-diene-6,8-diol
CID 162843088
(1S,4E,6S,8R,9E,11S,14S)-4,8,14-trimethyl-11-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,9-diene-6,8-diol
CID 162843090

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 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-[(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?
The InChIKey is HYYLPNGSMPGSAH-IEDYTHPGSA-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+/m1/s1.
What are the key properties of (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?
(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 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-[(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 is sourced from PubChem (CID 16744475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).