[4,5-diacetyloxy-2-methyl-6-[6-methyl-2-(4-methylcyclohex-3-en-1-yl)hept-5-en-2-yl]oxyoxan-3-yl] acetate

C27H42O8 — CID 14488666

IUPAC[4,5-diacetyloxy-2-methyl-6-[6-methyl-2-(4-methylcyclohex-3-en-1-yl)hept-5-en-2-yl]oxyoxan-3-yl] acetate
SMILESCC(=O)OC1C(C)OC(OC(C)(CCC=C(C)C)C2CC=C(C)CC2)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C27H42O8/c1-16(2)10-9-15-27(8,22-13-11-17(3)12-14-22)35-26-25(34-21(7)30)24(33-20(6)29)23(18(4)31-26)32-19(5)28/h10-11,18,22-26H,9,12-15H2,1-8H3
InChIKeyOLZQPRLALKGOBH-UHFFFAOYSA-N
MW494.63 g/mol
LogP4.79
Rot. Bonds9

About [4,5-diacetyloxy-2-methyl-6-[6-methyl-2-(4-methylcyclohex-3-en-1-yl)hept-5-en-2-yl]oxyoxan-3-yl] acetate

[4,5-diacetyloxy-2-methyl-6-[6-methyl-2-(4-methylcyclohex-3-en-1-yl)hept-5-en-2-yl]oxyoxan-3-yl] acetate (PubChem CID 14488666) has the molecular formula C27H42O8 and a molecular weight of 494.63 g/mol. Its IUPAC name is [4,5-diacetyloxy-2-methyl-6-[6-methyl-2-(4-methylcyclohex-3-en-1-yl)hept-5-en-2-yl]oxyoxan-3-yl] acetate.

Molecular Properties

Compound Name[4,5-diacetyloxy-2-methyl-6-[6-methyl-2-(4-methylcyclohex-3-en-1-yl)hept-5-en-2-yl]oxyoxan-3-yl] acetate
PubChem CID14488666
Molecular FormulaC27H42O8
Molecular Weight494.63 g/mol
Exact Mass494.29
IUPAC Name[4,5-diacetyloxy-2-methyl-6-[6-methyl-2-(4-methylcyclohex-3-en-1-yl)hept-5-en-2-yl]oxyoxan-3-yl] acetate
SMILESCC(=O)OC1C(C)OC(OC(C)(CCC=C(C)C)C2CC=C(C)CC2)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C27H42O8/c1-16(2)10-9-15-27(8,22-13-11-17(3)12-14-22)35-26-25(34-21(7)30)24(33-20(6)29)23(18(4)31-26)32-19(5)28/h10-11,18,22-26H,9,12-15H2,1-8H3
InChIKeyOLZQPRLALKGOBH-UHFFFAOYSA-N
XLogP4.79
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.63
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4,5-diacetyloxy-2-methyl-6-[6-methyl-2-(4-methylcyclohex-3-en-1-yl)hept-5-en-2-yl]oxyoxan-3-yl] acetate?
The IUPAC name of [4,5-diacetyloxy-2-methyl-6-[6-methyl-2-(4-methylcyclohex-3-en-1-yl)hept-5-en-2-yl]oxyoxan-3-yl] acetate (CID 14488666) is [4,5-diacetyloxy-2-methyl-6-[6-methyl-2-(4-methylcyclohex-3-en-1-yl)hept-5-en-2-yl]oxyoxan-3-yl] acetate.
What is the SMILES notation for [4,5-diacetyloxy-2-methyl-6-[6-methyl-2-(4-methylcyclohex-3-en-1-yl)hept-5-en-2-yl]oxyoxan-3-yl] acetate?
The canonical SMILES for [4,5-diacetyloxy-2-methyl-6-[6-methyl-2-(4-methylcyclohex-3-en-1-yl)hept-5-en-2-yl]oxyoxan-3-yl] acetate is CC(=O)OC1C(C)OC(OC(C)(CCC=C(C)C)C2CC=C(C)CC2)C(OC(C)=O)C1OC(C)=O.
What is the InChIKey of [4,5-diacetyloxy-2-methyl-6-[6-methyl-2-(4-methylcyclohex-3-en-1-yl)hept-5-en-2-yl]oxyoxan-3-yl] acetate?
The InChIKey is OLZQPRLALKGOBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42O8/c1-16(2)10-9-15-27(8,22-13-11-17(3)12-14-22)35-26-25(34-21(7)30)24(33-20(6)29)23(18(4)31-26)32-19(5)28/h10-11,18,22-26H,9,12-15H2,1-8H3.
What are the key properties of [4,5-diacetyloxy-2-methyl-6-[6-methyl-2-(4-methylcyclohex-3-en-1-yl)hept-5-en-2-yl]oxyoxan-3-yl] acetate?
[4,5-diacetyloxy-2-methyl-6-[6-methyl-2-(4-methylcyclohex-3-en-1-yl)hept-5-en-2-yl]oxyoxan-3-yl] acetate has a molecular weight of 494.63 g/mol, XLogP of 4.79, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4,5-diacetyloxy-2-methyl-6-[6-methyl-2-(4-methylcyclohex-3-en-1-yl)hept-5-en-2-yl]oxyoxan-3-yl] acetate is sourced from PubChem (CID 14488666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).