(1E,3R,8R,10R,14S)-8-hydroxy-14-(methoxymethyl)-3,6,10-trimethyltricyclo[9.3.0.03,7]tetradeca-1,6-dien-9-one

C19H28O3 — CID 174316403

IUPAC(1E,3R,8R,10R,14S)-8-hydroxy-14-(methoxymethyl)-3,6,10-trimethyltricyclo[9.3.0.03,7]tetradeca-1,6-dien-9-one
SMILESCOC[C@H]1CCC2/C1=C\[C@@]1(C)CCC(C)=C1[C@@H](O)C(=O)[C@@H]2C
InChIInChI=1S/C19H28O3/c1-11-7-8-19(3)9-15-13(10-22-4)5-6-14(15)12(2)17(20)18(21)16(11)19/h9,12-14,18,21H,5-8,10H2,1-4H3/b15-9-/t12-,13-,14?,18-,19-/m1/s1
InChIKeyPCKBCPXUUYFQPH-KPIUIKAESA-N
MW304.43 g/mol
LogP3.28
Rot. Bonds2

About (1E,3R,8R,10R,14S)-8-hydroxy-14-(methoxymethyl)-3,6,10-trimethyltricyclo[9.3.0.03,7]tetradeca-1,6-dien-9-one

(1E,3R,8R,10R,14S)-8-hydroxy-14-(methoxymethyl)-3,6,10-trimethyltricyclo[9.3.0.03,7]tetradeca-1,6-dien-9-one (PubChem CID 174316403) has the molecular formula C19H28O3 and a molecular weight of 304.43 g/mol. Its IUPAC name is (1E,3R,8R,10R,14S)-8-hydroxy-14-(methoxymethyl)-3,6,10-trimethyltricyclo[9.3.0.03,7]tetradeca-1,6-dien-9-one.

Molecular Properties

Compound Name(1E,3R,8R,10R,14S)-8-hydroxy-14-(methoxymethyl)-3,6,10-trimethyltricyclo[9.3.0.03,7]tetradeca-1,6-dien-9-one
PubChem CID174316403
Molecular FormulaC19H28O3
Molecular Weight304.43 g/mol
Exact Mass304.20
IUPAC Name(1E,3R,8R,10R,14S)-8-hydroxy-14-(methoxymethyl)-3,6,10-trimethyltricyclo[9.3.0.03,7]tetradeca-1,6-dien-9-one
SMILESCOC[C@H]1CCC2/C1=C\[C@@]1(C)CCC(C)=C1[C@@H](O)C(=O)[C@@H]2C
InChIInChI=1S/C19H28O3/c1-11-7-8-19(3)9-15-13(10-22-4)5-6-14(15)12(2)17(20)18(21)16(11)19/h9,12-14,18,21H,5-8,10H2,1-4H3/b15-9-/t12-,13-,14?,18-,19-/m1/s1
InChIKeyPCKBCPXUUYFQPH-KPIUIKAESA-N
XLogP3.28
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 ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1E,3R,8R,10R,14S)-8-hydroxy-14-(methoxymethyl)-3,6,10-trimethyltricyclo[9.3.0.03,7]tetradeca-1,6-dien-9-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1E,3R,8R,10R,14S)-8-hydroxy-14-(methoxymethyl)-3,6,10-trimethyltricyclo[9.3.0.03,7]tetradeca-1,6-dien-9-one?
The IUPAC name of (1E,3R,8R,10R,14S)-8-hydroxy-14-(methoxymethyl)-3,6,10-trimethyltricyclo[9.3.0.03,7]tetradeca-1,6-dien-9-one (CID 174316403) is (1E,3R,8R,10R,14S)-8-hydroxy-14-(methoxymethyl)-3,6,10-trimethyltricyclo[9.3.0.03,7]tetradeca-1,6-dien-9-one.
What is the SMILES notation for (1E,3R,8R,10R,14S)-8-hydroxy-14-(methoxymethyl)-3,6,10-trimethyltricyclo[9.3.0.03,7]tetradeca-1,6-dien-9-one?
The canonical SMILES for (1E,3R,8R,10R,14S)-8-hydroxy-14-(methoxymethyl)-3,6,10-trimethyltricyclo[9.3.0.03,7]tetradeca-1,6-dien-9-one is COC[C@H]1CCC2/C1=C\[C@@]1(C)CCC(C)=C1[C@@H](O)C(=O)[C@@H]2C.
What is the InChIKey of (1E,3R,8R,10R,14S)-8-hydroxy-14-(methoxymethyl)-3,6,10-trimethyltricyclo[9.3.0.03,7]tetradeca-1,6-dien-9-one?
The InChIKey is PCKBCPXUUYFQPH-KPIUIKAESA-N. The full InChI is InChI=1S/C19H28O3/c1-11-7-8-19(3)9-15-13(10-22-4)5-6-14(15)12(2)17(20)18(21)16(11)19/h9,12-14,18,21H,5-8,10H2,1-4H3/b15-9-/t12-,13-,14?,18-,19-/m1/s1.
What are the key properties of (1E,3R,8R,10R,14S)-8-hydroxy-14-(methoxymethyl)-3,6,10-trimethyltricyclo[9.3.0.03,7]tetradeca-1,6-dien-9-one?
(1E,3R,8R,10R,14S)-8-hydroxy-14-(methoxymethyl)-3,6,10-trimethyltricyclo[9.3.0.03,7]tetradeca-1,6-dien-9-one has a molecular weight of 304.43 g/mol, XLogP of 3.28, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,3R,8R,10R,14S)-8-hydroxy-14-(methoxymethyl)-3,6,10-trimethyltricyclo[9.3.0.03,7]tetradeca-1,6-dien-9-one is sourced from PubChem (CID 174316403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).