(1S,5R)-1-(hydroxymethyl)-4-methylspiro[4.5]deca-3,9-dien-8-one

C12H16O2 — CID 102528497

IUPAC(1S,5R)-1-(hydroxymethyl)-4-methylspiro[4.5]deca-3,9-dien-8-one
SMILESCC1=CC[C@H](CO)[C@@]12C=CC(=O)CC2
InChIInChI=1S/C12H16O2/c1-9-2-3-10(8-13)12(9)6-4-11(14)5-7-12/h2,4,6,10,13H,3,5,7-8H2,1H3/t10-,12-/m1/s1
InChIKeyWKHFPYULSFNMKC-ZYHUDNBSSA-N
MW192.26 g/mol
LogP1.85
Rot. Bonds1

About (1S,5R)-1-(hydroxymethyl)-4-methylspiro[4.5]deca-3,9-dien-8-one

(1S,5R)-1-(hydroxymethyl)-4-methylspiro[4.5]deca-3,9-dien-8-one (PubChem CID 102528497) has the molecular formula C12H16O2 and a molecular weight of 192.26 g/mol. Its IUPAC name is (1S,5R)-1-(hydroxymethyl)-4-methylspiro[4.5]deca-3,9-dien-8-one.

Molecular Properties

Compound Name(1S,5R)-1-(hydroxymethyl)-4-methylspiro[4.5]deca-3,9-dien-8-one
PubChem CID102528497
Molecular FormulaC12H16O2
Molecular Weight192.26 g/mol
Exact Mass192.12
IUPAC Name(1S,5R)-1-(hydroxymethyl)-4-methylspiro[4.5]deca-3,9-dien-8-one
SMILESCC1=CC[C@H](CO)[C@@]12C=CC(=O)CC2
InChIInChI=1S/C12H16O2/c1-9-2-3-10(8-13)12(9)6-4-11(14)5-7-12/h2,4,6,10,13H,3,5,7-8H2,1H3/t10-,12-/m1/s1
InChIKeyWKHFPYULSFNMKC-ZYHUDNBSSA-N
XLogP1.85
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.26
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-1-(hydroxymethyl)-4-methylspiro[4.5]deca-3,9-dien-8-one?
The IUPAC name of (1S,5R)-1-(hydroxymethyl)-4-methylspiro[4.5]deca-3,9-dien-8-one (CID 102528497) is (1S,5R)-1-(hydroxymethyl)-4-methylspiro[4.5]deca-3,9-dien-8-one.
What is the SMILES notation for (1S,5R)-1-(hydroxymethyl)-4-methylspiro[4.5]deca-3,9-dien-8-one?
The canonical SMILES for (1S,5R)-1-(hydroxymethyl)-4-methylspiro[4.5]deca-3,9-dien-8-one is CC1=CC[C@H](CO)[C@@]12C=CC(=O)CC2.
What is the InChIKey of (1S,5R)-1-(hydroxymethyl)-4-methylspiro[4.5]deca-3,9-dien-8-one?
The InChIKey is WKHFPYULSFNMKC-ZYHUDNBSSA-N. The full InChI is InChI=1S/C12H16O2/c1-9-2-3-10(8-13)12(9)6-4-11(14)5-7-12/h2,4,6,10,13H,3,5,7-8H2,1H3/t10-,12-/m1/s1.
What are the key properties of (1S,5R)-1-(hydroxymethyl)-4-methylspiro[4.5]deca-3,9-dien-8-one?
(1S,5R)-1-(hydroxymethyl)-4-methylspiro[4.5]deca-3,9-dien-8-one has a molecular weight of 192.26 g/mol, XLogP of 1.85, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-1-(hydroxymethyl)-4-methylspiro[4.5]deca-3,9-dien-8-one is sourced from PubChem (CID 102528497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).