3-[1-hydroxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-6,10-dimethylspiro[4.5]dec-9-en-8-one

C21H34O8 — CID 131751382

IUPAC3-[1-hydroxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-6,10-dimethylspiro[4.5]dec-9-en-8-one
SMILESCC1=CC(=O)CC(C)C12CCC(C(C)(CO)OC1OC(CO)C(O)C(O)C1O)C2
InChIInChI=1S/C21H34O8/c1-11-6-14(24)7-12(2)21(11)5-4-13(8-21)20(3,10-23)29-19-18(27)17(26)16(25)15(9-22)28-19/h6,12-13,15-19,22-23,25-27H,4-5,7-10H2,1-3H3
InChIKeyUQEPDFZSKJICHS-UHFFFAOYSA-N
MW414.50 g/mol
LogP-0.10
Rot. Bonds5

About 3-[1-hydroxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-6,10-dimethylspiro[4.5]dec-9-en-8-one

3-[1-hydroxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-6,10-dimethylspiro[4.5]dec-9-en-8-one (PubChem CID 131751382) has the molecular formula C21H34O8 and a molecular weight of 414.50 g/mol. Its IUPAC name is 3-[1-hydroxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-6,10-dimethylspiro[4.5]dec-9-en-8-one.

Molecular Properties

Compound Name3-[1-hydroxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-6,10-dimethylspiro[4.5]dec-9-en-8-one
PubChem CID131751382
Molecular FormulaC21H34O8
Molecular Weight414.50 g/mol
Exact Mass414.23
IUPAC Name3-[1-hydroxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-6,10-dimethylspiro[4.5]dec-9-en-8-one
SMILESCC1=CC(=O)CC(C)C12CCC(C(C)(CO)OC1OC(CO)C(O)C(O)C1O)C2
InChIInChI=1S/C21H34O8/c1-11-6-14(24)7-12(2)21(11)5-4-13(8-21)20(3,10-23)29-19-18(27)17(26)16(25)15(9-22)28-19/h6,12-13,15-19,22-23,25-27H,4-5,7-10H2,1-3H3
InChIKeyUQEPDFZSKJICHS-UHFFFAOYSA-N
XLogP-0.10
TPSA136.68 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.50
LogP ≤ 5-0.10
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[1-hydroxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-6,10-dimethylspiro[4.5]dec-9-en-8-one?
The IUPAC name of 3-[1-hydroxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-6,10-dimethylspiro[4.5]dec-9-en-8-one (CID 131751382) is 3-[1-hydroxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-6,10-dimethylspiro[4.5]dec-9-en-8-one.
What is the SMILES notation for 3-[1-hydroxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-6,10-dimethylspiro[4.5]dec-9-en-8-one?
The canonical SMILES for 3-[1-hydroxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-6,10-dimethylspiro[4.5]dec-9-en-8-one is CC1=CC(=O)CC(C)C12CCC(C(C)(CO)OC1OC(CO)C(O)C(O)C1O)C2.
What is the InChIKey of 3-[1-hydroxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-6,10-dimethylspiro[4.5]dec-9-en-8-one?
The InChIKey is UQEPDFZSKJICHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34O8/c1-11-6-14(24)7-12(2)21(11)5-4-13(8-21)20(3,10-23)29-19-18(27)17(26)16(25)15(9-22)28-19/h6,12-13,15-19,22-23,25-27H,4-5,7-10H2,1-3H3.
What are the key properties of 3-[1-hydroxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-6,10-dimethylspiro[4.5]dec-9-en-8-one?
3-[1-hydroxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-6,10-dimethylspiro[4.5]dec-9-en-8-one has a molecular weight of 414.50 g/mol, XLogP of -0.10, 5 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-hydroxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-6,10-dimethylspiro[4.5]dec-9-en-8-one is sourced from PubChem (CID 131751382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).