[1-[2-(5-methyl-2-propan-2-ylcyclohexyl)oxyacetyl]oxy-1,2,3,4-tetrahydrochrysen-2-yl] 2-(5-methyl-2-propan-2-ylcyclohexyl)oxyacetate

C42H56O6 — CID 12939040

IUPAC[1-[2-(5-methyl-2-propan-2-ylcyclohexyl)oxyacetyl]oxy-1,2,3,4-tetrahydrochrysen-2-yl] 2-(5-methyl-2-propan-2-ylcyclohexyl)oxyacetate
SMILESCC1CCC(C(C)C)C(OCC(=O)OC2CCc3c(ccc4c3ccc3ccccc34)C2OC(=O)COC2CC(C)CCC2C(C)C)C1
InChIInChI=1S/C42H56O6/c1-25(2)30-14-11-27(5)21-38(30)45-23-40(43)47-37-20-19-35-34-16-13-29-9-7-8-10-32(29)33(34)17-18-36(35)42(37)48-41(44)24-46-39-22-28(6)12-15-31(39)26(3)4/h7-10,13,16-18,25-28,30-31,37-39,42H,11-12,14-15,19-24H2,1-6H3
InChIKeyPLZRBZREFHLELR-UHFFFAOYSA-N
MW656.90 g/mol
LogP9.39
Rot. Bonds10

About [1-[2-(5-methyl-2-propan-2-ylcyclohexyl)oxyacetyl]oxy-1,2,3,4-tetrahydrochrysen-2-yl] 2-(5-methyl-2-propan-2-ylcyclohexyl)oxyacetate

[1-[2-(5-methyl-2-propan-2-ylcyclohexyl)oxyacetyl]oxy-1,2,3,4-tetrahydrochrysen-2-yl] 2-(5-methyl-2-propan-2-ylcyclohexyl)oxyacetate (PubChem CID 12939040) has the molecular formula C42H56O6 and a molecular weight of 656.90 g/mol. Its IUPAC name is [1-[2-(5-methyl-2-propan-2-ylcyclohexyl)oxyacetyl]oxy-1,2,3,4-tetrahydrochrysen-2-yl] 2-(5-methyl-2-propan-2-ylcyclohexyl)oxyacetate.

Molecular Properties

Compound Name[1-[2-(5-methyl-2-propan-2-ylcyclohexyl)oxyacetyl]oxy-1,2,3,4-tetrahydrochrysen-2-yl] 2-(5-methyl-2-propan-2-ylcyclohexyl)oxyacetate
PubChem CID12939040
Molecular FormulaC42H56O6
Molecular Weight656.90 g/mol
Exact Mass656.41
IUPAC Name[1-[2-(5-methyl-2-propan-2-ylcyclohexyl)oxyacetyl]oxy-1,2,3,4-tetrahydrochrysen-2-yl] 2-(5-methyl-2-propan-2-ylcyclohexyl)oxyacetate
SMILESCC1CCC(C(C)C)C(OCC(=O)OC2CCc3c(ccc4c3ccc3ccccc34)C2OC(=O)COC2CC(C)CCC2C(C)C)C1
InChIInChI=1S/C42H56O6/c1-25(2)30-14-11-27(5)21-38(30)45-23-40(43)47-37-20-19-35-34-16-13-29-9-7-8-10-32(29)33(34)17-18-36(35)42(37)48-41(44)24-46-39-22-28(6)12-15-31(39)26(3)4/h7-10,13,16-18,25-28,30-31,37-39,42H,11-12,14-15,19-24H2,1-6H3
InChIKeyPLZRBZREFHLELR-UHFFFAOYSA-N
XLogP9.39
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.90
LogP ≤ 59.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [1-[2-(5-methyl-2-propan-2-ylcyclohexyl)oxyacetyl]oxy-1,2,3,4-tetrahydrochrysen-2-yl] 2-(5-methyl-2-propan-2-ylcyclohexyl)oxyacetate with MolForge

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Related Compounds

2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-1-phenylethanone
CID 43798246
[(1R,2S)-2-hydroxycyclohexyl] 2-[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetate
CID 92643363
(5-methyl-2-propan-2-ylcyclohexyl) 2-(2,2-dimethyl-3,4-dihydro-1H-benzo[f]isoquinolin-4-yl)acetate;hydrochloride
CID 53348514
[2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethyl] quinoline-2-carboxylate
CID 3672460
[2-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 1,2,3,4-tetrahydroacridine-9-carboxylate
CID 25372972
[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-benzamidoacetate
CID 101139746
[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-naphthalen-2-ylmethylidene]tungsten
CID 11135871
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] [1-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl]sulfanylformate
CID 10767216
(5-methyl-2-propan-2-ylcyclohexyl) 2-(2-aminophenyl)acetate
CID 61308508
1-(2-chlorophenyl)-2-(5-methyl-2-propan-2-ylcyclohexyl)oxyethanone
CID 43798255
[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 3-methylbenzoate
CID 7437824
[(1R,2S)-5-methyl-2-propan-2-ylcyclohexyl] 3-hydroxy-3-phenylbutanoate
CID 149190489

Frequently Asked Questions

What is the IUPAC name of [1-[2-(5-methyl-2-propan-2-ylcyclohexyl)oxyacetyl]oxy-1,2,3,4-tetrahydrochrysen-2-yl] 2-(5-methyl-2-propan-2-ylcyclohexyl)oxyacetate?
The IUPAC name of [1-[2-(5-methyl-2-propan-2-ylcyclohexyl)oxyacetyl]oxy-1,2,3,4-tetrahydrochrysen-2-yl] 2-(5-methyl-2-propan-2-ylcyclohexyl)oxyacetate (CID 12939040) is [1-[2-(5-methyl-2-propan-2-ylcyclohexyl)oxyacetyl]oxy-1,2,3,4-tetrahydrochrysen-2-yl] 2-(5-methyl-2-propan-2-ylcyclohexyl)oxyacetate.
What is the SMILES notation for [1-[2-(5-methyl-2-propan-2-ylcyclohexyl)oxyacetyl]oxy-1,2,3,4-tetrahydrochrysen-2-yl] 2-(5-methyl-2-propan-2-ylcyclohexyl)oxyacetate?
The canonical SMILES for [1-[2-(5-methyl-2-propan-2-ylcyclohexyl)oxyacetyl]oxy-1,2,3,4-tetrahydrochrysen-2-yl] 2-(5-methyl-2-propan-2-ylcyclohexyl)oxyacetate is CC1CCC(C(C)C)C(OCC(=O)OC2CCc3c(ccc4c3ccc3ccccc34)C2OC(=O)COC2CC(C)CCC2C(C)C)C1.
What is the InChIKey of [1-[2-(5-methyl-2-propan-2-ylcyclohexyl)oxyacetyl]oxy-1,2,3,4-tetrahydrochrysen-2-yl] 2-(5-methyl-2-propan-2-ylcyclohexyl)oxyacetate?
The InChIKey is PLZRBZREFHLELR-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H56O6/c1-25(2)30-14-11-27(5)21-38(30)45-23-40(43)47-37-20-19-35-34-16-13-29-9-7-8-10-32(29)33(34)17-18-36(35)42(37)48-41(44)24-46-39-22-28(6)12-15-31(39)26(3)4/h7-10,13,16-18,25-28,30-31,37-39,42H,11-12,14-15,19-24H2,1-6H3.
What are the key properties of [1-[2-(5-methyl-2-propan-2-ylcyclohexyl)oxyacetyl]oxy-1,2,3,4-tetrahydrochrysen-2-yl] 2-(5-methyl-2-propan-2-ylcyclohexyl)oxyacetate?
[1-[2-(5-methyl-2-propan-2-ylcyclohexyl)oxyacetyl]oxy-1,2,3,4-tetrahydrochrysen-2-yl] 2-(5-methyl-2-propan-2-ylcyclohexyl)oxyacetate has a molecular weight of 656.90 g/mol, XLogP of 9.39, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-(5-methyl-2-propan-2-ylcyclohexyl)oxyacetyl]oxy-1,2,3,4-tetrahydrochrysen-2-yl] 2-(5-methyl-2-propan-2-ylcyclohexyl)oxyacetate is sourced from PubChem (CID 12939040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).