[7-[2-(5-methyl-2-propan-2-ylcyclohexyl)oxyacetyl]oxy-7,8,9,10-tetrahydrobenzo[a]pyren-8-yl] 2-(5-methyl-2-propan-2-ylcyclohexyl)oxyacetate

C44H56O6 — CID 620016

IUPAC[7-[2-(5-methyl-2-propan-2-ylcyclohexyl)oxyacetyl]oxy-7,8,9,10-tetrahydrobenzo[a]pyren-8-yl] 2-(5-methyl-2-propan-2-ylcyclohexyl)oxyacetate
SMILESCC1CCC(C(C)C)C(OCC(=O)OC2CCc3c(cc4ccc5cccc6ccc3c4c56)C2OC(=O)COC2CC(C)CCC2C(C)C)C1
InChIInChI=1S/C44H56O6/c1-25(2)32-15-10-27(5)20-38(32)47-23-40(45)49-37-19-18-34-35-17-14-30-9-7-8-29-12-13-31(43(35)42(29)30)22-36(34)44(37)50-41(46)24-48-39-21-28(6)11-16-33(39)26(3)4/h7-9,12-14,17,22,25-28,32-33,37-39,44H,10-11,15-16,18-21,23-24H2,1-6H3
InChIKeyKBRXZJFQXLFEQL-UHFFFAOYSA-N
MW680.93 g/mol
LogP9.98
Rot. Bonds10

About [7-[2-(5-methyl-2-propan-2-ylcyclohexyl)oxyacetyl]oxy-7,8,9,10-tetrahydrobenzo[a]pyren-8-yl] 2-(5-methyl-2-propan-2-ylcyclohexyl)oxyacetate

[7-[2-(5-methyl-2-propan-2-ylcyclohexyl)oxyacetyl]oxy-7,8,9,10-tetrahydrobenzo[a]pyren-8-yl] 2-(5-methyl-2-propan-2-ylcyclohexyl)oxyacetate (PubChem CID 620016) has the molecular formula C44H56O6 and a molecular weight of 680.93 g/mol. Its IUPAC name is [7-[2-(5-methyl-2-propan-2-ylcyclohexyl)oxyacetyl]oxy-7,8,9,10-tetrahydrobenzo[a]pyren-8-yl] 2-(5-methyl-2-propan-2-ylcyclohexyl)oxyacetate.

Molecular Properties

Compound Name[7-[2-(5-methyl-2-propan-2-ylcyclohexyl)oxyacetyl]oxy-7,8,9,10-tetrahydrobenzo[a]pyren-8-yl] 2-(5-methyl-2-propan-2-ylcyclohexyl)oxyacetate
PubChem CID620016
Molecular FormulaC44H56O6
Molecular Weight680.93 g/mol
Exact Mass680.41
IUPAC Name[7-[2-(5-methyl-2-propan-2-ylcyclohexyl)oxyacetyl]oxy-7,8,9,10-tetrahydrobenzo[a]pyren-8-yl] 2-(5-methyl-2-propan-2-ylcyclohexyl)oxyacetate
SMILESCC1CCC(C(C)C)C(OCC(=O)OC2CCc3c(cc4ccc5cccc6ccc3c4c56)C2OC(=O)COC2CC(C)CCC2C(C)C)C1
InChIInChI=1S/C44H56O6/c1-25(2)32-15-10-27(5)20-38(32)47-23-40(45)49-37-19-18-34-35-17-14-30-9-7-8-29-12-13-31(43(35)42(29)30)22-36(34)44(37)50-41(46)24-48-39-21-28(6)11-16-33(39)26(3)4/h7-9,12-14,17,22,25-28,32-33,37-39,44H,10-11,15-16,18-21,23-24H2,1-6H3
InChIKeyKBRXZJFQXLFEQL-UHFFFAOYSA-N
XLogP9.98
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.93
LogP ≤ 59.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [7-[2-(5-methyl-2-propan-2-ylcyclohexyl)oxyacetyl]oxy-7,8,9,10-tetrahydrobenzo[a]pyren-8-yl] 2-(5-methyl-2-propan-2-ylcyclohexyl)oxyacetate?
The IUPAC name of [7-[2-(5-methyl-2-propan-2-ylcyclohexyl)oxyacetyl]oxy-7,8,9,10-tetrahydrobenzo[a]pyren-8-yl] 2-(5-methyl-2-propan-2-ylcyclohexyl)oxyacetate (CID 620016) is [7-[2-(5-methyl-2-propan-2-ylcyclohexyl)oxyacetyl]oxy-7,8,9,10-tetrahydrobenzo[a]pyren-8-yl] 2-(5-methyl-2-propan-2-ylcyclohexyl)oxyacetate.
What is the SMILES notation for [7-[2-(5-methyl-2-propan-2-ylcyclohexyl)oxyacetyl]oxy-7,8,9,10-tetrahydrobenzo[a]pyren-8-yl] 2-(5-methyl-2-propan-2-ylcyclohexyl)oxyacetate?
The canonical SMILES for [7-[2-(5-methyl-2-propan-2-ylcyclohexyl)oxyacetyl]oxy-7,8,9,10-tetrahydrobenzo[a]pyren-8-yl] 2-(5-methyl-2-propan-2-ylcyclohexyl)oxyacetate is CC1CCC(C(C)C)C(OCC(=O)OC2CCc3c(cc4ccc5cccc6ccc3c4c56)C2OC(=O)COC2CC(C)CCC2C(C)C)C1.
What is the InChIKey of [7-[2-(5-methyl-2-propan-2-ylcyclohexyl)oxyacetyl]oxy-7,8,9,10-tetrahydrobenzo[a]pyren-8-yl] 2-(5-methyl-2-propan-2-ylcyclohexyl)oxyacetate?
The InChIKey is KBRXZJFQXLFEQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H56O6/c1-25(2)32-15-10-27(5)20-38(32)47-23-40(45)49-37-19-18-34-35-17-14-30-9-7-8-29-12-13-31(43(35)42(29)30)22-36(34)44(37)50-41(46)24-48-39-21-28(6)11-16-33(39)26(3)4/h7-9,12-14,17,22,25-28,32-33,37-39,44H,10-11,15-16,18-21,23-24H2,1-6H3.
What are the key properties of [7-[2-(5-methyl-2-propan-2-ylcyclohexyl)oxyacetyl]oxy-7,8,9,10-tetrahydrobenzo[a]pyren-8-yl] 2-(5-methyl-2-propan-2-ylcyclohexyl)oxyacetate?
[7-[2-(5-methyl-2-propan-2-ylcyclohexyl)oxyacetyl]oxy-7,8,9,10-tetrahydrobenzo[a]pyren-8-yl] 2-(5-methyl-2-propan-2-ylcyclohexyl)oxyacetate has a molecular weight of 680.93 g/mol, XLogP of 9.98, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[2-(5-methyl-2-propan-2-ylcyclohexyl)oxyacetyl]oxy-7,8,9,10-tetrahydrobenzo[a]pyren-8-yl] 2-(5-methyl-2-propan-2-ylcyclohexyl)oxyacetate is sourced from PubChem (CID 620016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).