(1S)-1-(hydroxymethyl)-4-propan-2-ylspiro[4.5]dec-3-en-8-one

C14H22O2 — CID 127042786

IUPAC(1S)-1-(hydroxymethyl)-4-propan-2-ylspiro[4.5]dec-3-en-8-one
SMILESCC(C)C1=CC[C@H](CO)C12CCC(=O)CC2
InChIInChI=1S/C14H22O2/c1-10(2)13-4-3-11(9-15)14(13)7-5-12(16)6-8-14/h4,10-11,15H,3,5-9H2,1-2H3/t11-/m1/s1
InChIKeyURMSBZNVIMPRGF-LLVKDONJSA-N
MW222.33 g/mol
LogP2.71
Rot. Bonds2

About (1S)-1-(hydroxymethyl)-4-propan-2-ylspiro[4.5]dec-3-en-8-one

(1S)-1-(hydroxymethyl)-4-propan-2-ylspiro[4.5]dec-3-en-8-one (PubChem CID 127042786) has the molecular formula C14H22O2 and a molecular weight of 222.33 g/mol. Its IUPAC name is (1S)-1-(hydroxymethyl)-4-propan-2-ylspiro[4.5]dec-3-en-8-one.

Molecular Properties

Compound Name(1S)-1-(hydroxymethyl)-4-propan-2-ylspiro[4.5]dec-3-en-8-one
PubChem CID127042786
Molecular FormulaC14H22O2
Molecular Weight222.33 g/mol
Exact Mass222.16
IUPAC Name(1S)-1-(hydroxymethyl)-4-propan-2-ylspiro[4.5]dec-3-en-8-one
SMILESCC(C)C1=CC[C@H](CO)C12CCC(=O)CC2
InChIInChI=1S/C14H22O2/c1-10(2)13-4-3-11(9-15)14(13)7-5-12(16)6-8-14/h4,10-11,15H,3,5-9H2,1-2H3/t11-/m1/s1
InChIKeyURMSBZNVIMPRGF-LLVKDONJSA-N
XLogP2.71
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 52.71
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)-1-(hydroxymethyl)-4-propan-2-ylspiro[4.5]dec-3-en-8-one?
The IUPAC name of (1S)-1-(hydroxymethyl)-4-propan-2-ylspiro[4.5]dec-3-en-8-one (CID 127042786) is (1S)-1-(hydroxymethyl)-4-propan-2-ylspiro[4.5]dec-3-en-8-one.
What is the SMILES notation for (1S)-1-(hydroxymethyl)-4-propan-2-ylspiro[4.5]dec-3-en-8-one?
The canonical SMILES for (1S)-1-(hydroxymethyl)-4-propan-2-ylspiro[4.5]dec-3-en-8-one is CC(C)C1=CC[C@H](CO)C12CCC(=O)CC2.
What is the InChIKey of (1S)-1-(hydroxymethyl)-4-propan-2-ylspiro[4.5]dec-3-en-8-one?
The InChIKey is URMSBZNVIMPRGF-LLVKDONJSA-N. The full InChI is InChI=1S/C14H22O2/c1-10(2)13-4-3-11(9-15)14(13)7-5-12(16)6-8-14/h4,10-11,15H,3,5-9H2,1-2H3/t11-/m1/s1.
What are the key properties of (1S)-1-(hydroxymethyl)-4-propan-2-ylspiro[4.5]dec-3-en-8-one?
(1S)-1-(hydroxymethyl)-4-propan-2-ylspiro[4.5]dec-3-en-8-one has a molecular weight of 222.33 g/mol, XLogP of 2.71, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(hydroxymethyl)-4-propan-2-ylspiro[4.5]dec-3-en-8-one is sourced from PubChem (CID 127042786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).