[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

C30H48O8 — CID 5469854

IUPAC[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
SMILESCC(=O)OCC1OC(OC(C)(C)CC/C=C(\C)[C@@H]2C/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+/t24-,25?,26?,27?,28?,29?/m0/s1
InChIKeySIBSUOICZHROMU-WODZTBOESA-N
MW536.71 g/mol
LogP4.92
Rot. Bonds9

About [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

[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 (PubChem CID 5469854) has the molecular formula C30H48O8 and a molecular weight of 536.71 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID5469854
Molecular FormulaC30H48O8
Molecular Weight536.71 g/mol
Exact Mass536.33
IUPAC Name[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
SMILESCC(=O)OCC1OC(OC(C)(C)CC/C=C(\C)[C@@H]2C/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+/t24-,25?,26?,27?,28?,29?/m0/s1
InChIKeySIBSUOICZHROMU-WODZTBOESA-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'}

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Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CC(=O)OCC1OC(OC(C)(C)CC/C=C(\C)[C@@H]2C/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-[(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?
The InChIKey is SIBSUOICZHROMU-WODZTBOESA-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+/t24-,25?,26?,27?,28?,29?/m0/s1.
What are the key properties of [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?
[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 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-[(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 is sourced from PubChem (CID 5469854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).