(3R,5S,6R)-10-(hydroxymethyl)-6-methyl-3-prop-1-en-2-ylspiro[4.5]dec-9-en-8-one

C15H22O2 — CID 25200393

IUPAC(3R,5S,6R)-10-(hydroxymethyl)-6-methyl-3-prop-1-en-2-ylspiro[4.5]dec-9-en-8-one
SMILESC=C(C)[C@@H]1CC[C@@]2(C1)C(CO)=CC(=O)C[C@H]2C
InChIInChI=1S/C15H22O2/c1-10(2)12-4-5-15(8-12)11(3)6-14(17)7-13(15)9-16/h7,11-12,16H,1,4-6,8-9H2,2-3H3/t11-,12-,15+/m1/s1
InChIKeyJPVDGXUSNAEUIC-JMSVASOKSA-N
MW234.34 g/mol
LogP2.88
Rot. Bonds2

About (3R,5S,6R)-10-(hydroxymethyl)-6-methyl-3-prop-1-en-2-ylspiro[4.5]dec-9-en-8-one

(3R,5S,6R)-10-(hydroxymethyl)-6-methyl-3-prop-1-en-2-ylspiro[4.5]dec-9-en-8-one (PubChem CID 25200393) has the molecular formula C15H22O2 and a molecular weight of 234.34 g/mol. Its IUPAC name is (3R,5S,6R)-10-(hydroxymethyl)-6-methyl-3-prop-1-en-2-ylspiro[4.5]dec-9-en-8-one.

Molecular Properties

Compound Name(3R,5S,6R)-10-(hydroxymethyl)-6-methyl-3-prop-1-en-2-ylspiro[4.5]dec-9-en-8-one
PubChem CID25200393
Molecular FormulaC15H22O2
Molecular Weight234.34 g/mol
Exact Mass234.16
IUPAC Name(3R,5S,6R)-10-(hydroxymethyl)-6-methyl-3-prop-1-en-2-ylspiro[4.5]dec-9-en-8-one
SMILESC=C(C)[C@@H]1CC[C@@]2(C1)C(CO)=CC(=O)C[C@H]2C
InChIInChI=1S/C15H22O2/c1-10(2)12-4-5-15(8-12)11(3)6-14(17)7-13(15)9-16/h7,11-12,16H,1,4-6,8-9H2,2-3H3/t11-,12-,15+/m1/s1
InChIKeyJPVDGXUSNAEUIC-JMSVASOKSA-N
XLogP2.88
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 52.88
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 (3R,5S,6R)-10-(hydroxymethyl)-6-methyl-3-prop-1-en-2-ylspiro[4.5]dec-9-en-8-one?
The IUPAC name of (3R,5S,6R)-10-(hydroxymethyl)-6-methyl-3-prop-1-en-2-ylspiro[4.5]dec-9-en-8-one (CID 25200393) is (3R,5S,6R)-10-(hydroxymethyl)-6-methyl-3-prop-1-en-2-ylspiro[4.5]dec-9-en-8-one.
What is the SMILES notation for (3R,5S,6R)-10-(hydroxymethyl)-6-methyl-3-prop-1-en-2-ylspiro[4.5]dec-9-en-8-one?
The canonical SMILES for (3R,5S,6R)-10-(hydroxymethyl)-6-methyl-3-prop-1-en-2-ylspiro[4.5]dec-9-en-8-one is C=C(C)[C@@H]1CC[C@@]2(C1)C(CO)=CC(=O)C[C@H]2C.
What is the InChIKey of (3R,5S,6R)-10-(hydroxymethyl)-6-methyl-3-prop-1-en-2-ylspiro[4.5]dec-9-en-8-one?
The InChIKey is JPVDGXUSNAEUIC-JMSVASOKSA-N. The full InChI is InChI=1S/C15H22O2/c1-10(2)12-4-5-15(8-12)11(3)6-14(17)7-13(15)9-16/h7,11-12,16H,1,4-6,8-9H2,2-3H3/t11-,12-,15+/m1/s1.
What are the key properties of (3R,5S,6R)-10-(hydroxymethyl)-6-methyl-3-prop-1-en-2-ylspiro[4.5]dec-9-en-8-one?
(3R,5S,6R)-10-(hydroxymethyl)-6-methyl-3-prop-1-en-2-ylspiro[4.5]dec-9-en-8-one has a molecular weight of 234.34 g/mol, XLogP of 2.88, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S,6R)-10-(hydroxymethyl)-6-methyl-3-prop-1-en-2-ylspiro[4.5]dec-9-en-8-one is sourced from PubChem (CID 25200393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).