(1S,6R,10R,12R)-12-ethenyl-1-(hydroxymethyl)-7,7,12-trimethyl-5-oxatricyclo[8.4.0.02,6]tetradec-2-en-4-one

C19H28O3 — CID 90670335

IUPAC(1S,6R,10R,12R)-12-ethenyl-1-(hydroxymethyl)-7,7,12-trimethyl-5-oxatricyclo[8.4.0.02,6]tetradec-2-en-4-one
SMILESC=C[C@]1(C)CC[C@@]2(CO)C3=CC(=O)O[C@@H]3C(C)(C)CC[C@@H]2C1
InChIInChI=1S/C19H28O3/c1-5-18(4)8-9-19(12-20)13(11-18)6-7-17(2,3)16-14(19)10-15(21)22-16/h5,10,13,16,20H,1,6-9,11-12H2,2-4H3/t13-,16+,18-,19+/m1/s1
InChIKeyNIKHROFAFUSZHD-HQJJXPTPSA-N
MW304.43 g/mol
LogP3.63
Rot. Bonds2

About (1S,6R,10R,12R)-12-ethenyl-1-(hydroxymethyl)-7,7,12-trimethyl-5-oxatricyclo[8.4.0.02,6]tetradec-2-en-4-one

(1S,6R,10R,12R)-12-ethenyl-1-(hydroxymethyl)-7,7,12-trimethyl-5-oxatricyclo[8.4.0.02,6]tetradec-2-en-4-one (PubChem CID 90670335) has the molecular formula C19H28O3 and a molecular weight of 304.43 g/mol. Its IUPAC name is (1S,6R,10R,12R)-12-ethenyl-1-(hydroxymethyl)-7,7,12-trimethyl-5-oxatricyclo[8.4.0.02,6]tetradec-2-en-4-one.

Molecular Properties

Compound Name(1S,6R,10R,12R)-12-ethenyl-1-(hydroxymethyl)-7,7,12-trimethyl-5-oxatricyclo[8.4.0.02,6]tetradec-2-en-4-one
PubChem CID90670335
Molecular FormulaC19H28O3
Molecular Weight304.43 g/mol
Exact Mass304.20
IUPAC Name(1S,6R,10R,12R)-12-ethenyl-1-(hydroxymethyl)-7,7,12-trimethyl-5-oxatricyclo[8.4.0.02,6]tetradec-2-en-4-one
SMILESC=C[C@]1(C)CC[C@@]2(CO)C3=CC(=O)O[C@@H]3C(C)(C)CC[C@@H]2C1
InChIInChI=1S/C19H28O3/c1-5-18(4)8-9-19(12-20)13(11-18)6-7-17(2,3)16-14(19)10-15(21)22-16/h5,10,13,16,20H,1,6-9,11-12H2,2-4H3/t13-,16+,18-,19+/m1/s1
InChIKeyNIKHROFAFUSZHD-HQJJXPTPSA-N
XLogP3.63
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.43
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,6R,10R,12R)-12-ethenyl-1-(hydroxymethyl)-7,7,12-trimethyl-5-oxatricyclo[8.4.0.02,6]tetradec-2-en-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,6R,10R,12R)-12-ethenyl-1-(hydroxymethyl)-7,7,12-trimethyl-5-oxatricyclo[8.4.0.02,6]tetradec-2-en-4-one?
The IUPAC name of (1S,6R,10R,12R)-12-ethenyl-1-(hydroxymethyl)-7,7,12-trimethyl-5-oxatricyclo[8.4.0.02,6]tetradec-2-en-4-one (CID 90670335) is (1S,6R,10R,12R)-12-ethenyl-1-(hydroxymethyl)-7,7,12-trimethyl-5-oxatricyclo[8.4.0.02,6]tetradec-2-en-4-one.
What is the SMILES notation for (1S,6R,10R,12R)-12-ethenyl-1-(hydroxymethyl)-7,7,12-trimethyl-5-oxatricyclo[8.4.0.02,6]tetradec-2-en-4-one?
The canonical SMILES for (1S,6R,10R,12R)-12-ethenyl-1-(hydroxymethyl)-7,7,12-trimethyl-5-oxatricyclo[8.4.0.02,6]tetradec-2-en-4-one is C=C[C@]1(C)CC[C@@]2(CO)C3=CC(=O)O[C@@H]3C(C)(C)CC[C@@H]2C1.
What is the InChIKey of (1S,6R,10R,12R)-12-ethenyl-1-(hydroxymethyl)-7,7,12-trimethyl-5-oxatricyclo[8.4.0.02,6]tetradec-2-en-4-one?
The InChIKey is NIKHROFAFUSZHD-HQJJXPTPSA-N. The full InChI is InChI=1S/C19H28O3/c1-5-18(4)8-9-19(12-20)13(11-18)6-7-17(2,3)16-14(19)10-15(21)22-16/h5,10,13,16,20H,1,6-9,11-12H2,2-4H3/t13-,16+,18-,19+/m1/s1.
What are the key properties of (1S,6R,10R,12R)-12-ethenyl-1-(hydroxymethyl)-7,7,12-trimethyl-5-oxatricyclo[8.4.0.02,6]tetradec-2-en-4-one?
(1S,6R,10R,12R)-12-ethenyl-1-(hydroxymethyl)-7,7,12-trimethyl-5-oxatricyclo[8.4.0.02,6]tetradec-2-en-4-one has a molecular weight of 304.43 g/mol, XLogP of 3.63, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R,10R,12R)-12-ethenyl-1-(hydroxymethyl)-7,7,12-trimethyl-5-oxatricyclo[8.4.0.02,6]tetradec-2-en-4-one is sourced from PubChem (CID 90670335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).