(1S,2E,4S,7E,11E,14R)-4,8,12-trimethyl-1-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-2,7,11-trien-4-ol

C20H32O2 — CID 162865825

IUPAC(1S,2E,4S,7E,11E,14R)-4,8,12-trimethyl-1-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-2,7,11-trien-4-ol
SMILESC/C1=C/CC[C@](C)(O)/C=C/[C@]2(C(C)C)O[C@@H]2C/C(C)=C/CC1
InChIInChI=1S/C20H32O2/c1-15(2)20-13-12-19(5,21)11-7-10-16(3)8-6-9-17(4)14-18(20)22-20/h9-10,12-13,15,18,21H,6-8,11,14H2,1-5H3/b13-12+,16-10-,17-9+/t18-,19+,20-/m1/s1
InChIKeyHDDUIGXNGDDITI-DJJGLILCSA-N
MW304.47 g/mol
LogP4.94
Rot. Bonds1

About (1S,2E,4S,7E,11E,14R)-4,8,12-trimethyl-1-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-2,7,11-trien-4-ol

(1S,2E,4S,7E,11E,14R)-4,8,12-trimethyl-1-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-2,7,11-trien-4-ol (PubChem CID 162865825) has the molecular formula C20H32O2 and a molecular weight of 304.47 g/mol. Its IUPAC name is (1S,2E,4S,7E,11E,14R)-4,8,12-trimethyl-1-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-2,7,11-trien-4-ol.

Molecular Properties

Compound Name(1S,2E,4S,7E,11E,14R)-4,8,12-trimethyl-1-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-2,7,11-trien-4-ol
PubChem CID162865825
Molecular FormulaC20H32O2
Molecular Weight304.47 g/mol
Exact Mass304.24
IUPAC Name(1S,2E,4S,7E,11E,14R)-4,8,12-trimethyl-1-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-2,7,11-trien-4-ol
SMILESC/C1=C/CC[C@](C)(O)/C=C/[C@]2(C(C)C)O[C@@H]2C/C(C)=C/CC1
InChIInChI=1S/C20H32O2/c1-15(2)20-13-12-19(5,21)11-7-10-16(3)8-6-9-17(4)14-18(20)22-20/h9-10,12-13,15,18,21H,6-8,11,14H2,1-5H3/b13-12+,16-10-,17-9+/t18-,19+,20-/m1/s1
InChIKeyHDDUIGXNGDDITI-DJJGLILCSA-N
XLogP4.94
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 ≤ 54.94
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,2E,4S,7E,11E,14R)-4,8,12-trimethyl-1-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-2,7,11-trien-4-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2E,4S,7E,11E,14R)-4,8,12-trimethyl-1-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-2,7,11-trien-4-ol?
The IUPAC name of (1S,2E,4S,7E,11E,14R)-4,8,12-trimethyl-1-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-2,7,11-trien-4-ol (CID 162865825) is (1S,2E,4S,7E,11E,14R)-4,8,12-trimethyl-1-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-2,7,11-trien-4-ol.
What is the SMILES notation for (1S,2E,4S,7E,11E,14R)-4,8,12-trimethyl-1-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-2,7,11-trien-4-ol?
The canonical SMILES for (1S,2E,4S,7E,11E,14R)-4,8,12-trimethyl-1-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-2,7,11-trien-4-ol is C/C1=C/CC[C@](C)(O)/C=C/[C@]2(C(C)C)O[C@@H]2C/C(C)=C/CC1.
What is the InChIKey of (1S,2E,4S,7E,11E,14R)-4,8,12-trimethyl-1-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-2,7,11-trien-4-ol?
The InChIKey is HDDUIGXNGDDITI-DJJGLILCSA-N. The full InChI is InChI=1S/C20H32O2/c1-15(2)20-13-12-19(5,21)11-7-10-16(3)8-6-9-17(4)14-18(20)22-20/h9-10,12-13,15,18,21H,6-8,11,14H2,1-5H3/b13-12+,16-10-,17-9+/t18-,19+,20-/m1/s1.
What are the key properties of (1S,2E,4S,7E,11E,14R)-4,8,12-trimethyl-1-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-2,7,11-trien-4-ol?
(1S,2E,4S,7E,11E,14R)-4,8,12-trimethyl-1-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-2,7,11-trien-4-ol has a molecular weight of 304.47 g/mol, XLogP of 4.94, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2E,4S,7E,11E,14R)-4,8,12-trimethyl-1-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-2,7,11-trien-4-ol is sourced from PubChem (CID 162865825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).