[3-acetyloxy-6-[(E)-6-[(3Z,7Z)-4,8-dimethylcyclodeca-3,7-dien-1-yl]-2-methylhept-5-en-2-yl]oxy-4,5-dihydroxyoxan-2-yl]methyl acetate

C30H48O8 — CID 6392446

IUPAC[3-acetyloxy-6-[(E)-6-[(3Z,7Z)-4,8-dimethylcyclodeca-3,7-dien-1-yl]-2-methylhept-5-en-2-yl]oxy-4,5-dihydroxyoxan-2-yl]methyl acetate
SMILESCC(=O)OCC1OC(OC(C)(C)CC/C=C(\C)C2C/C=C(/C)CC/C=C(/C)CC2)C(O)C(O)C1OC(C)=O
InChIInChI=1S/C30H48O8/c1-19-10-8-11-20(2)14-16-24(15-13-19)21(3)12-9-17-30(6,7)38-29-27(34)26(33)28(36-23(5)32)25(37-29)18-35-22(4)31/h10,12,14,24-29,33-34H,8-9,11,13,15-18H2,1-7H3/b19-10-,20-14-,21-12+
InChIKeySIBSUOICZHROMU-OIVKITPJSA-N
MW536.71 g/mol
LogP4.92
Rot. Bonds9

About [3-acetyloxy-6-[(E)-6-[(3Z,7Z)-4,8-dimethylcyclodeca-3,7-dien-1-yl]-2-methylhept-5-en-2-yl]oxy-4,5-dihydroxyoxan-2-yl]methyl acetate

[3-acetyloxy-6-[(E)-6-[(3Z,7Z)-4,8-dimethylcyclodeca-3,7-dien-1-yl]-2-methylhept-5-en-2-yl]oxy-4,5-dihydroxyoxan-2-yl]methyl acetate (PubChem CID 6392446) has the molecular formula C30H48O8 and a molecular weight of 536.71 g/mol. Its IUPAC name is [3-acetyloxy-6-[(E)-6-[(3Z,7Z)-4,8-dimethylcyclodeca-3,7-dien-1-yl]-2-methylhept-5-en-2-yl]oxy-4,5-dihydroxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[3-acetyloxy-6-[(E)-6-[(3Z,7Z)-4,8-dimethylcyclodeca-3,7-dien-1-yl]-2-methylhept-5-en-2-yl]oxy-4,5-dihydroxyoxan-2-yl]methyl acetate
PubChem CID6392446
Molecular FormulaC30H48O8
Molecular Weight536.71 g/mol
Exact Mass536.33
IUPAC Name[3-acetyloxy-6-[(E)-6-[(3Z,7Z)-4,8-dimethylcyclodeca-3,7-dien-1-yl]-2-methylhept-5-en-2-yl]oxy-4,5-dihydroxyoxan-2-yl]methyl acetate
SMILESCC(=O)OCC1OC(OC(C)(C)CC/C=C(\C)C2C/C=C(/C)CC/C=C(/C)CC2)C(O)C(O)C1OC(C)=O
InChIInChI=1S/C30H48O8/c1-19-10-8-11-20(2)14-16-24(15-13-19)21(3)12-9-17-30(6,7)38-29-27(34)26(33)28(36-23(5)32)25(37-29)18-35-22(4)31/h10,12,14,24-29,33-34H,8-9,11,13,15-18H2,1-7H3/b19-10-,20-14-,21-12+
InChIKeySIBSUOICZHROMU-OIVKITPJSA-N
XLogP4.92
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.71
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [3-acetyloxy-6-[(E)-6-[(3Z,7Z)-4,8-dimethylcyclodeca-3,7-dien-1-yl]-2-methylhept-5-en-2-yl]oxy-4,5-dihydroxyoxan-2-yl]methyl acetate with MolForge

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Launch Full Analysis

Related Compounds

[3-acetyloxy-6-[(E)-6-[(1S,3E,7E)-4,8-dimethylcyclodeca-3,7-dien-1-yl]-2-methylhept-5-en-2-yl]oxy-4,5-dihydroxyoxan-2-yl]methyl acetate
CID 5469854
(8R)-1,5-dimethyl-8-(6-methylhepta-2,5-dien-2-yl)cyclodeca-1,5-diene
CID 162972560
[(3S,5S,6S)-3,4,5-triacetyloxy-6-[(2-methylpropan-2-yl)oxy]oxan-2-yl]methyl acetate
CID 122548443
[(2R,3S,4S,5S,6S)-3,4,5-triacetyloxy-6-[(2-methylpropan-2-yl)oxy]oxan-2-yl]methyl acetate
CID 7430079
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[(2S)-6-methyl-2-[(1R)-4-methylcyclohex-3-en-1-yl]hept-5-en-2-yl]oxyoxane-3,4,5-triol
CID 42603665
[(2R,3S,4R)-3,5-diacetyloxy-4-hydroxyoxolan-2-yl]methyl acetate
CID 141190412
[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-methyl-6-[(2S)-6-methyl-2-[(1S)-4-methylcyclohex-3-en-1-yl]hept-5-en-2-yl]oxyoxan-4-yl] 3-methylbutanoate
CID 57380394
2-methyl-6-[(1S)-4-methylcyclohex-3-en-1-yl]hepta-2,5-dien-4-one
CID 163026418
(Z)-3-(4-methylcyclohex-3-en-1-yl)but-2-en-1-amine
CID 67319368
(3-acetyloxy-4,5-dihydroxy-6-phenyloxan-2-yl)methyl acetate
CID 123856643
[(2R,3S,4S,5R,6S)-5-acetyloxy-3-hydroxy-2-methyl-6-[2-(4-methylcyclohex-3-en-1-yl)propan-2-yloxy]oxan-4-yl] (2S)-2-methylbutanoate
CID 132552258
[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl] (2E)-6-hydroxy-2,6-dimethylocta-2,7-dienoate
CID 102415725

Frequently Asked Questions

What is the IUPAC name of [3-acetyloxy-6-[(E)-6-[(3Z,7Z)-4,8-dimethylcyclodeca-3,7-dien-1-yl]-2-methylhept-5-en-2-yl]oxy-4,5-dihydroxyoxan-2-yl]methyl acetate?
The IUPAC name of [3-acetyloxy-6-[(E)-6-[(3Z,7Z)-4,8-dimethylcyclodeca-3,7-dien-1-yl]-2-methylhept-5-en-2-yl]oxy-4,5-dihydroxyoxan-2-yl]methyl acetate (CID 6392446) is [3-acetyloxy-6-[(E)-6-[(3Z,7Z)-4,8-dimethylcyclodeca-3,7-dien-1-yl]-2-methylhept-5-en-2-yl]oxy-4,5-dihydroxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [3-acetyloxy-6-[(E)-6-[(3Z,7Z)-4,8-dimethylcyclodeca-3,7-dien-1-yl]-2-methylhept-5-en-2-yl]oxy-4,5-dihydroxyoxan-2-yl]methyl acetate?
The canonical SMILES for [3-acetyloxy-6-[(E)-6-[(3Z,7Z)-4,8-dimethylcyclodeca-3,7-dien-1-yl]-2-methylhept-5-en-2-yl]oxy-4,5-dihydroxyoxan-2-yl]methyl acetate is CC(=O)OCC1OC(OC(C)(C)CC/C=C(\C)C2C/C=C(/C)CC/C=C(/C)CC2)C(O)C(O)C1OC(C)=O.
What is the InChIKey of [3-acetyloxy-6-[(E)-6-[(3Z,7Z)-4,8-dimethylcyclodeca-3,7-dien-1-yl]-2-methylhept-5-en-2-yl]oxy-4,5-dihydroxyoxan-2-yl]methyl acetate?
The InChIKey is SIBSUOICZHROMU-OIVKITPJSA-N. The full InChI is InChI=1S/C30H48O8/c1-19-10-8-11-20(2)14-16-24(15-13-19)21(3)12-9-17-30(6,7)38-29-27(34)26(33)28(36-23(5)32)25(37-29)18-35-22(4)31/h10,12,14,24-29,33-34H,8-9,11,13,15-18H2,1-7H3/b19-10-,20-14-,21-12+.
What are the key properties of [3-acetyloxy-6-[(E)-6-[(3Z,7Z)-4,8-dimethylcyclodeca-3,7-dien-1-yl]-2-methylhept-5-en-2-yl]oxy-4,5-dihydroxyoxan-2-yl]methyl acetate?
[3-acetyloxy-6-[(E)-6-[(3Z,7Z)-4,8-dimethylcyclodeca-3,7-dien-1-yl]-2-methylhept-5-en-2-yl]oxy-4,5-dihydroxyoxan-2-yl]methyl acetate has a molecular weight of 536.71 g/mol, XLogP of 4.92, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-acetyloxy-6-[(E)-6-[(3Z,7Z)-4,8-dimethylcyclodeca-3,7-dien-1-yl]-2-methylhept-5-en-2-yl]oxy-4,5-dihydroxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 6392446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).