(3S,5R,6R)-10-(hydroxymethyl)-3-(3-hydroxyprop-1-en-2-yl)-6-methylspiro[4.5]dec-9-en-8-one

C15H22O3 — CID 11425225

IUPAC(3S,5R,6R)-10-(hydroxymethyl)-3-(3-hydroxyprop-1-en-2-yl)-6-methylspiro[4.5]dec-9-en-8-one
SMILESC=C(CO)[C@H]1CC[C@]2(C1)C(CO)=CC(=O)C[C@H]2C
InChIInChI=1S/C15H22O3/c1-10(8-16)12-3-4-15(7-12)11(2)5-14(18)6-13(15)9-17/h6,11-12,16-17H,1,3-5,7-9H2,2H3/t11-,12+,15-/m1/s1
InChIKeyFAZOKTVSMLHHMC-TYNCELHUSA-N
MW250.34 g/mol
LogP1.85
Rot. Bonds3

About (3S,5R,6R)-10-(hydroxymethyl)-3-(3-hydroxyprop-1-en-2-yl)-6-methylspiro[4.5]dec-9-en-8-one

(3S,5R,6R)-10-(hydroxymethyl)-3-(3-hydroxyprop-1-en-2-yl)-6-methylspiro[4.5]dec-9-en-8-one (PubChem CID 11425225) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is (3S,5R,6R)-10-(hydroxymethyl)-3-(3-hydroxyprop-1-en-2-yl)-6-methylspiro[4.5]dec-9-en-8-one.

Molecular Properties

Compound Name(3S,5R,6R)-10-(hydroxymethyl)-3-(3-hydroxyprop-1-en-2-yl)-6-methylspiro[4.5]dec-9-en-8-one
PubChem CID11425225
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name(3S,5R,6R)-10-(hydroxymethyl)-3-(3-hydroxyprop-1-en-2-yl)-6-methylspiro[4.5]dec-9-en-8-one
SMILESC=C(CO)[C@H]1CC[C@]2(C1)C(CO)=CC(=O)C[C@H]2C
InChIInChI=1S/C15H22O3/c1-10(8-16)12-3-4-15(7-12)11(2)5-14(18)6-13(15)9-17/h6,11-12,16-17H,1,3-5,7-9H2,2H3/t11-,12+,15-/m1/s1
InChIKeyFAZOKTVSMLHHMC-TYNCELHUSA-N
XLogP1.85
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Npc111520
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Frequently Asked Questions

What is the IUPAC name of (3S,5R,6R)-10-(hydroxymethyl)-3-(3-hydroxyprop-1-en-2-yl)-6-methylspiro[4.5]dec-9-en-8-one?
The IUPAC name of (3S,5R,6R)-10-(hydroxymethyl)-3-(3-hydroxyprop-1-en-2-yl)-6-methylspiro[4.5]dec-9-en-8-one (CID 11425225) is (3S,5R,6R)-10-(hydroxymethyl)-3-(3-hydroxyprop-1-en-2-yl)-6-methylspiro[4.5]dec-9-en-8-one.
What is the SMILES notation for (3S,5R,6R)-10-(hydroxymethyl)-3-(3-hydroxyprop-1-en-2-yl)-6-methylspiro[4.5]dec-9-en-8-one?
The canonical SMILES for (3S,5R,6R)-10-(hydroxymethyl)-3-(3-hydroxyprop-1-en-2-yl)-6-methylspiro[4.5]dec-9-en-8-one is C=C(CO)[C@H]1CC[C@]2(C1)C(CO)=CC(=O)C[C@H]2C.
What is the InChIKey of (3S,5R,6R)-10-(hydroxymethyl)-3-(3-hydroxyprop-1-en-2-yl)-6-methylspiro[4.5]dec-9-en-8-one?
The InChIKey is FAZOKTVSMLHHMC-TYNCELHUSA-N. The full InChI is InChI=1S/C15H22O3/c1-10(8-16)12-3-4-15(7-12)11(2)5-14(18)6-13(15)9-17/h6,11-12,16-17H,1,3-5,7-9H2,2H3/t11-,12+,15-/m1/s1.
What are the key properties of (3S,5R,6R)-10-(hydroxymethyl)-3-(3-hydroxyprop-1-en-2-yl)-6-methylspiro[4.5]dec-9-en-8-one?
(3S,5R,6R)-10-(hydroxymethyl)-3-(3-hydroxyprop-1-en-2-yl)-6-methylspiro[4.5]dec-9-en-8-one has a molecular weight of 250.34 g/mol, XLogP of 1.85, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R,6R)-10-(hydroxymethyl)-3-(3-hydroxyprop-1-en-2-yl)-6-methylspiro[4.5]dec-9-en-8-one is sourced from PubChem (CID 11425225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).