[(E,6S,7R)-6-hydroxy-7-(hydroxymethyl)-2,6-dimethylnon-3-en-2-yl] 2-[(5R,6R,10R)-2-ethyl-2,6,10-trimethyl-1-oxaspiro[4.5]deca-3,7-dien-6-yl]acetate

C28H46O5 — CID 171349903

IUPAC[(E,6S,7R)-6-hydroxy-7-(hydroxymethyl)-2,6-dimethylnon-3-en-2-yl] 2-[(5R,6R,10R)-2-ethyl-2,6,10-trimethyl-1-oxaspiro[4.5]deca-3,7-dien-6-yl]acetate
SMILESCC[C@H](CO)[C@@](C)(O)C/C=C/C(C)(C)OC(=O)C[C@]1(C)C=CC[C@@H](C)[C@@]12C=CC(C)(CC)O2
InChIInChI=1S/C28H46O5/c1-9-22(20-29)27(8,31)16-12-14-24(4,5)32-23(30)19-25(6)15-11-13-21(3)28(25)18-17-26(7,10-2)33-28/h11-12,14-15,17-18,21-22,29,31H,9-10,13,16,19-20H2,1-8H3/b14-12+/t21-,22-,25+,26?,27+,28+/m1/s1
InChIKeyNVMRJIQSYMCXBY-HJUUDFSISA-N
MW462.67 g/mol
LogP5.51
Rot. Bonds10

About [(E,6S,7R)-6-hydroxy-7-(hydroxymethyl)-2,6-dimethylnon-3-en-2-yl] 2-[(5R,6R,10R)-2-ethyl-2,6,10-trimethyl-1-oxaspiro[4.5]deca-3,7-dien-6-yl]acetate

[(E,6S,7R)-6-hydroxy-7-(hydroxymethyl)-2,6-dimethylnon-3-en-2-yl] 2-[(5R,6R,10R)-2-ethyl-2,6,10-trimethyl-1-oxaspiro[4.5]deca-3,7-dien-6-yl]acetate (PubChem CID 171349903) has the molecular formula C28H46O5 and a molecular weight of 462.67 g/mol. Its IUPAC name is [(E,6S,7R)-6-hydroxy-7-(hydroxymethyl)-2,6-dimethylnon-3-en-2-yl] 2-[(5R,6R,10R)-2-ethyl-2,6,10-trimethyl-1-oxaspiro[4.5]deca-3,7-dien-6-yl]acetate.

Molecular Properties

Compound Name[(E,6S,7R)-6-hydroxy-7-(hydroxymethyl)-2,6-dimethylnon-3-en-2-yl] 2-[(5R,6R,10R)-2-ethyl-2,6,10-trimethyl-1-oxaspiro[4.5]deca-3,7-dien-6-yl]acetate
PubChem CID171349903
Molecular FormulaC28H46O5
Molecular Weight462.67 g/mol
Exact Mass462.33
IUPAC Name[(E,6S,7R)-6-hydroxy-7-(hydroxymethyl)-2,6-dimethylnon-3-en-2-yl] 2-[(5R,6R,10R)-2-ethyl-2,6,10-trimethyl-1-oxaspiro[4.5]deca-3,7-dien-6-yl]acetate
SMILESCC[C@H](CO)[C@@](C)(O)C/C=C/C(C)(C)OC(=O)C[C@]1(C)C=CC[C@@H](C)[C@@]12C=CC(C)(CC)O2
InChIInChI=1S/C28H46O5/c1-9-22(20-29)27(8,31)16-12-14-24(4,5)32-23(30)19-25(6)15-11-13-21(3)28(25)18-17-26(7,10-2)33-28/h11-12,14-15,17-18,21-22,29,31H,9-10,13,16,19-20H2,1-8H3/b14-12+/t21-,22-,25+,26?,27+,28+/m1/s1
InChIKeyNVMRJIQSYMCXBY-HJUUDFSISA-N
XLogP5.51
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.67
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(E,6S,7R)-6-hydroxy-7-(hydroxymethyl)-2,6-dimethylnon-3-en-2-yl] 2-[(5R,6R,10R)-2-ethyl-2,6,10-trimethyl-1-oxaspiro[4.5]deca-3,7-dien-6-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(E,6S,7R)-6-hydroxy-7-(hydroxymethyl)-2,6-dimethylnon-3-en-2-yl] 2-[(5R,6R,10R)-2-ethyl-2,6,10-trimethyl-1-oxaspiro[4.5]deca-3,7-dien-6-yl]acetate?
The IUPAC name of [(E,6S,7R)-6-hydroxy-7-(hydroxymethyl)-2,6-dimethylnon-3-en-2-yl] 2-[(5R,6R,10R)-2-ethyl-2,6,10-trimethyl-1-oxaspiro[4.5]deca-3,7-dien-6-yl]acetate (CID 171349903) is [(E,6S,7R)-6-hydroxy-7-(hydroxymethyl)-2,6-dimethylnon-3-en-2-yl] 2-[(5R,6R,10R)-2-ethyl-2,6,10-trimethyl-1-oxaspiro[4.5]deca-3,7-dien-6-yl]acetate.
What is the SMILES notation for [(E,6S,7R)-6-hydroxy-7-(hydroxymethyl)-2,6-dimethylnon-3-en-2-yl] 2-[(5R,6R,10R)-2-ethyl-2,6,10-trimethyl-1-oxaspiro[4.5]deca-3,7-dien-6-yl]acetate?
The canonical SMILES for [(E,6S,7R)-6-hydroxy-7-(hydroxymethyl)-2,6-dimethylnon-3-en-2-yl] 2-[(5R,6R,10R)-2-ethyl-2,6,10-trimethyl-1-oxaspiro[4.5]deca-3,7-dien-6-yl]acetate is CC[C@H](CO)[C@@](C)(O)C/C=C/C(C)(C)OC(=O)C[C@]1(C)C=CC[C@@H](C)[C@@]12C=CC(C)(CC)O2.
What is the InChIKey of [(E,6S,7R)-6-hydroxy-7-(hydroxymethyl)-2,6-dimethylnon-3-en-2-yl] 2-[(5R,6R,10R)-2-ethyl-2,6,10-trimethyl-1-oxaspiro[4.5]deca-3,7-dien-6-yl]acetate?
The InChIKey is NVMRJIQSYMCXBY-HJUUDFSISA-N. The full InChI is InChI=1S/C28H46O5/c1-9-22(20-29)27(8,31)16-12-14-24(4,5)32-23(30)19-25(6)15-11-13-21(3)28(25)18-17-26(7,10-2)33-28/h11-12,14-15,17-18,21-22,29,31H,9-10,13,16,19-20H2,1-8H3/b14-12+/t21-,22-,25+,26?,27+,28+/m1/s1.
What are the key properties of [(E,6S,7R)-6-hydroxy-7-(hydroxymethyl)-2,6-dimethylnon-3-en-2-yl] 2-[(5R,6R,10R)-2-ethyl-2,6,10-trimethyl-1-oxaspiro[4.5]deca-3,7-dien-6-yl]acetate?
[(E,6S,7R)-6-hydroxy-7-(hydroxymethyl)-2,6-dimethylnon-3-en-2-yl] 2-[(5R,6R,10R)-2-ethyl-2,6,10-trimethyl-1-oxaspiro[4.5]deca-3,7-dien-6-yl]acetate has a molecular weight of 462.67 g/mol, XLogP of 5.51, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,6S,7R)-6-hydroxy-7-(hydroxymethyl)-2,6-dimethylnon-3-en-2-yl] 2-[(5R,6R,10R)-2-ethyl-2,6,10-trimethyl-1-oxaspiro[4.5]deca-3,7-dien-6-yl]acetate is sourced from PubChem (CID 171349903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).