(1S,3R,5R,7S,8E,12S)-1,5,9-trimethyl-13-propan-2-yl-4-oxatricyclo[10.3.0.03,5]pentadeca-8,13-dien-7-ol

C20H32O2 — CID 23427136

IUPAC(1S,3R,5R,7S,8E,12S)-1,5,9-trimethyl-13-propan-2-yl-4-oxatricyclo[10.3.0.03,5]pentadeca-8,13-dien-7-ol
SMILESC/C1=C\[C@@H](O)C[C@@]2(C)O[C@@H]2C[C@]2(C)CC=C(C(C)C)[C@H]2CC1
InChIInChI=1S/C20H32O2/c1-13(2)16-8-9-19(4)12-18-20(5,22-18)11-15(21)10-14(3)6-7-17(16)19/h8,10,13,15,17-18,21H,6-7,9,11-12H2,1-5H3/b14-10+/t15-,17-,18-,19+,20-/m1/s1
InChIKeyGTWKSBPPTRIYOE-NLUSJNCUSA-N
MW304.47 g/mol
LogP4.63
Rot. Bonds1

About (1S,3R,5R,7S,8E,12S)-1,5,9-trimethyl-13-propan-2-yl-4-oxatricyclo[10.3.0.03,5]pentadeca-8,13-dien-7-ol

(1S,3R,5R,7S,8E,12S)-1,5,9-trimethyl-13-propan-2-yl-4-oxatricyclo[10.3.0.03,5]pentadeca-8,13-dien-7-ol (PubChem CID 23427136) has the molecular formula C20H32O2 and a molecular weight of 304.47 g/mol. Its IUPAC name is (1S,3R,5R,7S,8E,12S)-1,5,9-trimethyl-13-propan-2-yl-4-oxatricyclo[10.3.0.03,5]pentadeca-8,13-dien-7-ol.

Molecular Properties

Compound Name(1S,3R,5R,7S,8E,12S)-1,5,9-trimethyl-13-propan-2-yl-4-oxatricyclo[10.3.0.03,5]pentadeca-8,13-dien-7-ol
PubChem CID23427136
Molecular FormulaC20H32O2
Molecular Weight304.47 g/mol
Exact Mass304.24
IUPAC Name(1S,3R,5R,7S,8E,12S)-1,5,9-trimethyl-13-propan-2-yl-4-oxatricyclo[10.3.0.03,5]pentadeca-8,13-dien-7-ol
SMILESC/C1=C\[C@@H](O)C[C@@]2(C)O[C@@H]2C[C@]2(C)CC=C(C(C)C)[C@H]2CC1
InChIInChI=1S/C20H32O2/c1-13(2)16-8-9-19(4)12-18-20(5,22-18)11-15(21)10-14(3)6-7-17(16)19/h8,10,13,15,17-18,21H,6-7,9,11-12H2,1-5H3/b14-10+/t15-,17-,18-,19+,20-/m1/s1
InChIKeyGTWKSBPPTRIYOE-NLUSJNCUSA-N
XLogP4.63
TPSA32.76 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
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 (1S,3R,5R,7S,8E,12S)-1,5,9-trimethyl-13-propan-2-yl-4-oxatricyclo[10.3.0.03,5]pentadeca-8,13-dien-7-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3R,5R,7S,8E,12S)-1,5,9-trimethyl-13-propan-2-yl-4-oxatricyclo[10.3.0.03,5]pentadeca-8,13-dien-7-ol?
The IUPAC name of (1S,3R,5R,7S,8E,12S)-1,5,9-trimethyl-13-propan-2-yl-4-oxatricyclo[10.3.0.03,5]pentadeca-8,13-dien-7-ol (CID 23427136) is (1S,3R,5R,7S,8E,12S)-1,5,9-trimethyl-13-propan-2-yl-4-oxatricyclo[10.3.0.03,5]pentadeca-8,13-dien-7-ol.
What is the SMILES notation for (1S,3R,5R,7S,8E,12S)-1,5,9-trimethyl-13-propan-2-yl-4-oxatricyclo[10.3.0.03,5]pentadeca-8,13-dien-7-ol?
The canonical SMILES for (1S,3R,5R,7S,8E,12S)-1,5,9-trimethyl-13-propan-2-yl-4-oxatricyclo[10.3.0.03,5]pentadeca-8,13-dien-7-ol is C/C1=C\[C@@H](O)C[C@@]2(C)O[C@@H]2C[C@]2(C)CC=C(C(C)C)[C@H]2CC1.
What is the InChIKey of (1S,3R,5R,7S,8E,12S)-1,5,9-trimethyl-13-propan-2-yl-4-oxatricyclo[10.3.0.03,5]pentadeca-8,13-dien-7-ol?
The InChIKey is GTWKSBPPTRIYOE-NLUSJNCUSA-N. The full InChI is InChI=1S/C20H32O2/c1-13(2)16-8-9-19(4)12-18-20(5,22-18)11-15(21)10-14(3)6-7-17(16)19/h8,10,13,15,17-18,21H,6-7,9,11-12H2,1-5H3/b14-10+/t15-,17-,18-,19+,20-/m1/s1.
What are the key properties of (1S,3R,5R,7S,8E,12S)-1,5,9-trimethyl-13-propan-2-yl-4-oxatricyclo[10.3.0.03,5]pentadeca-8,13-dien-7-ol?
(1S,3R,5R,7S,8E,12S)-1,5,9-trimethyl-13-propan-2-yl-4-oxatricyclo[10.3.0.03,5]pentadeca-8,13-dien-7-ol has a molecular weight of 304.47 g/mol, XLogP of 4.63, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,5R,7S,8E,12S)-1,5,9-trimethyl-13-propan-2-yl-4-oxatricyclo[10.3.0.03,5]pentadeca-8,13-dien-7-ol is sourced from PubChem (CID 23427136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).