(1S,5S)-1-(hydroxymethyl)-3,8-dimethyl-4-phenylspiro[4.5]deca-3,6,8-trien-10-one

C19H20O2 — CID 134963211

IUPAC(1S,5S)-1-(hydroxymethyl)-3,8-dimethyl-4-phenylspiro[4.5]deca-3,6,8-trien-10-one
SMILESCC1=CC(=O)[C@]2(C=C1)C(c1ccccc1)=C(C)C[C@@H]2CO
InChIInChI=1S/C19H20O2/c1-13-8-9-19(17(21)10-13)16(12-20)11-14(2)18(19)15-6-4-3-5-7-15/h3-10,16,20H,11-12H2,1-2H3/t16-,19-/m1/s1
InChIKeyMWFLAXDGWSLYAN-VQIMIIECSA-N
MW280.37 g/mol
LogP3.54
Rot. Bonds2

About (1S,5S)-1-(hydroxymethyl)-3,8-dimethyl-4-phenylspiro[4.5]deca-3,6,8-trien-10-one

(1S,5S)-1-(hydroxymethyl)-3,8-dimethyl-4-phenylspiro[4.5]deca-3,6,8-trien-10-one (PubChem CID 134963211) has the molecular formula C19H20O2 and a molecular weight of 280.37 g/mol. Its IUPAC name is (1S,5S)-1-(hydroxymethyl)-3,8-dimethyl-4-phenylspiro[4.5]deca-3,6,8-trien-10-one.

Molecular Properties

Compound Name(1S,5S)-1-(hydroxymethyl)-3,8-dimethyl-4-phenylspiro[4.5]deca-3,6,8-trien-10-one
PubChem CID134963211
Molecular FormulaC19H20O2
Molecular Weight280.37 g/mol
Exact Mass280.15
IUPAC Name(1S,5S)-1-(hydroxymethyl)-3,8-dimethyl-4-phenylspiro[4.5]deca-3,6,8-trien-10-one
SMILESCC1=CC(=O)[C@]2(C=C1)C(c1ccccc1)=C(C)C[C@@H]2CO
InChIInChI=1S/C19H20O2/c1-13-8-9-19(17(21)10-13)16(12-20)11-14(2)18(19)15-6-4-3-5-7-15/h3-10,16,20H,11-12H2,1-2H3/t16-,19-/m1/s1
InChIKeyMWFLAXDGWSLYAN-VQIMIIECSA-N
XLogP3.54
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

Seratrodast
CID 2449
Seratrodast, (S)-
CID 73346713
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CID 5172137
3-Hydroxy-5-phenylcyclohex-2-en-1-one
CID 3258759
(4R,6S)-4-Hydroxy-6-(1-Phenylallyl)Cyclohex-2-Enone
CID 11148893
Propolis neoflavonoid 2
CID 11183777
1,13-Dihydroxy-2,2,12-trimethyl-12-phenyltridecan-7-one
CID 11462198
7-(4-Methylphenyl)-7-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)heptanoic acid
CID 15616469
(R)-Serabenast
CID 18397185
6-Benzoyl-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
CID 2826754
3-Hydroxy-5-(4-methylphenyl)cyclohex-2-en-1-one
CID 2886808
2-(10-Hydroxydecyl)-3-methylnaphthalene-1,4-dione
CID 101627872

Frequently Asked Questions

What is the IUPAC name of (1S,5S)-1-(hydroxymethyl)-3,8-dimethyl-4-phenylspiro[4.5]deca-3,6,8-trien-10-one?
The IUPAC name of (1S,5S)-1-(hydroxymethyl)-3,8-dimethyl-4-phenylspiro[4.5]deca-3,6,8-trien-10-one (CID 134963211) is (1S,5S)-1-(hydroxymethyl)-3,8-dimethyl-4-phenylspiro[4.5]deca-3,6,8-trien-10-one.
What is the SMILES notation for (1S,5S)-1-(hydroxymethyl)-3,8-dimethyl-4-phenylspiro[4.5]deca-3,6,8-trien-10-one?
The canonical SMILES for (1S,5S)-1-(hydroxymethyl)-3,8-dimethyl-4-phenylspiro[4.5]deca-3,6,8-trien-10-one is CC1=CC(=O)[C@]2(C=C1)C(c1ccccc1)=C(C)C[C@@H]2CO.
What is the InChIKey of (1S,5S)-1-(hydroxymethyl)-3,8-dimethyl-4-phenylspiro[4.5]deca-3,6,8-trien-10-one?
The InChIKey is MWFLAXDGWSLYAN-VQIMIIECSA-N. The full InChI is InChI=1S/C19H20O2/c1-13-8-9-19(17(21)10-13)16(12-20)11-14(2)18(19)15-6-4-3-5-7-15/h3-10,16,20H,11-12H2,1-2H3/t16-,19-/m1/s1.
What are the key properties of (1S,5S)-1-(hydroxymethyl)-3,8-dimethyl-4-phenylspiro[4.5]deca-3,6,8-trien-10-one?
(1S,5S)-1-(hydroxymethyl)-3,8-dimethyl-4-phenylspiro[4.5]deca-3,6,8-trien-10-one has a molecular weight of 280.37 g/mol, XLogP of 3.54, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S)-1-(hydroxymethyl)-3,8-dimethyl-4-phenylspiro[4.5]deca-3,6,8-trien-10-one is sourced from PubChem (CID 134963211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).