methyl 6-[2-(4-methoxyphenyl)ethyl]-12,15,22-trimethyl-18-propan-2-yl-2,9-dioxapentacyclo[11.9.0.01,10.03,8.015,19]docosa-3(8),4,6,12-tetraene-7-carboxylate

C37H48O5 — CID 163105011

IUPACmethyl 6-[2-(4-methoxyphenyl)ethyl]-12,15,22-trimethyl-18-propan-2-yl-2,9-dioxapentacyclo[11.9.0.01,10.03,8.015,19]docosa-3(8),4,6,12-tetraene-7-carboxylate
SMILESCOC(=O)c1c(CCc2ccc(OC)cc2)ccc2c1OC1CC(C)=C3CC4(C)CCC(C(C)C)C4CCC(C)C31O2
InChIInChI=1S/C37H48O5/c1-22(2)28-18-19-36(5)21-30-23(3)20-32-37(30,24(4)8-16-29(28)36)42-31-17-13-26(33(34(31)41-32)35(38)40-7)12-9-25-10-14-27(39-6)15-11-25/h10-11,13-15,17,22,24,28-29,32H,8-9,12,16,18-21H2,1-7H3
InChIKeyMDUJMEQWZDDMBA-UHFFFAOYSA-N
MW572.79 g/mol
LogP8.37
Rot. Bonds6

About methyl 6-[2-(4-methoxyphenyl)ethyl]-12,15,22-trimethyl-18-propan-2-yl-2,9-dioxapentacyclo[11.9.0.01,10.03,8.015,19]docosa-3(8),4,6,12-tetraene-7-carboxylate

methyl 6-[2-(4-methoxyphenyl)ethyl]-12,15,22-trimethyl-18-propan-2-yl-2,9-dioxapentacyclo[11.9.0.01,10.03,8.015,19]docosa-3(8),4,6,12-tetraene-7-carboxylate (PubChem CID 163105011) has the molecular formula C37H48O5 and a molecular weight of 572.79 g/mol. Its IUPAC name is methyl 6-[2-(4-methoxyphenyl)ethyl]-12,15,22-trimethyl-18-propan-2-yl-2,9-dioxapentacyclo[11.9.0.01,10.03,8.015,19]docosa-3(8),4,6,12-tetraene-7-carboxylate.

Molecular Properties

Compound Namemethyl 6-[2-(4-methoxyphenyl)ethyl]-12,15,22-trimethyl-18-propan-2-yl-2,9-dioxapentacyclo[11.9.0.01,10.03,8.015,19]docosa-3(8),4,6,12-tetraene-7-carboxylate
PubChem CID163105011
Molecular FormulaC37H48O5
Molecular Weight572.79 g/mol
Exact Mass572.35
IUPAC Namemethyl 6-[2-(4-methoxyphenyl)ethyl]-12,15,22-trimethyl-18-propan-2-yl-2,9-dioxapentacyclo[11.9.0.01,10.03,8.015,19]docosa-3(8),4,6,12-tetraene-7-carboxylate
SMILESCOC(=O)c1c(CCc2ccc(OC)cc2)ccc2c1OC1CC(C)=C3CC4(C)CCC(C(C)C)C4CCC(C)C31O2
InChIInChI=1S/C37H48O5/c1-22(2)28-18-19-36(5)21-30-23(3)20-32-37(30,24(4)8-16-29(28)36)42-31-17-13-26(33(34(31)41-32)35(38)40-7)12-9-25-10-14-27(39-6)15-11-25/h10-11,13-15,17,22,24,28-29,32H,8-9,12,16,18-21H2,1-7H3
InChIKeyMDUJMEQWZDDMBA-UHFFFAOYSA-N
XLogP8.37
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.79
LogP ≤ 58.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 6-[2-(4-methoxyphenyl)ethyl]-12,15,22-trimethyl-18-propan-2-yl-2,9-dioxapentacyclo[11.9.0.01,10.03,8.015,19]docosa-3(8),4,6,12-tetraene-7-carboxylate with MolForge

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Related Compounds

methyl 2,3-dihydroxy-6-[2-(4-methoxyphenyl)ethyl]benzoate
CID 100964020
methyl 4-[2-[6-[2-(4-methoxyphenyl)ethyl]-2,3-dihydro-1,4-benzodioxin-7-yl]ethyl]benzoate
CID 170457379
methyl 3,4-dihydroxy-6-[2-(4-methoxyphenyl)ethyl]-2-methylbenzoate
CID 175431857
N-[(4S)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2-methylpropanamide
CID 95875389
methyl 5-[2-(4-methoxyphenyl)ethyl]-1,3,4-oxadiazole-2-carboxylate
CID 112618989
4-(4-methoxyphenyl)-1-(1-propan-2-ylcyclobutyl)butan-1-one
CID 143822953
4-(4-methoxyphenyl)-1-(1-methylcyclopropyl)butan-1-one
CID 175624842
methyl 2-[[[2-(4-methoxyphenyl)acetyl]amino]methyl]-2,3-dihydro-1-benzofuran-5-carboxylate
CID 46090259
methyl 3-[2-(4-methoxyphenyl)ethyl]-3-methyl-6-oxocyclohexene-1-carboxylate
CID 11066598
[4-[2-(4-methoxyphenyl)ethyl]phenyl] acetate
CID 22081615
methyl 5-[cyclopropyl-[(4-methoxyphenyl)methyl]carbamoyl]-2-ethyl-4-methyl-1H-pyrrole-3-carboxylate
CID 31448998
(2R)-5-chloro-N-[(4-methoxyphenyl)methyl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 8006574

Frequently Asked Questions

What is the IUPAC name of methyl 6-[2-(4-methoxyphenyl)ethyl]-12,15,22-trimethyl-18-propan-2-yl-2,9-dioxapentacyclo[11.9.0.01,10.03,8.015,19]docosa-3(8),4,6,12-tetraene-7-carboxylate?
The IUPAC name of methyl 6-[2-(4-methoxyphenyl)ethyl]-12,15,22-trimethyl-18-propan-2-yl-2,9-dioxapentacyclo[11.9.0.01,10.03,8.015,19]docosa-3(8),4,6,12-tetraene-7-carboxylate (CID 163105011) is methyl 6-[2-(4-methoxyphenyl)ethyl]-12,15,22-trimethyl-18-propan-2-yl-2,9-dioxapentacyclo[11.9.0.01,10.03,8.015,19]docosa-3(8),4,6,12-tetraene-7-carboxylate.
What is the SMILES notation for methyl 6-[2-(4-methoxyphenyl)ethyl]-12,15,22-trimethyl-18-propan-2-yl-2,9-dioxapentacyclo[11.9.0.01,10.03,8.015,19]docosa-3(8),4,6,12-tetraene-7-carboxylate?
The canonical SMILES for methyl 6-[2-(4-methoxyphenyl)ethyl]-12,15,22-trimethyl-18-propan-2-yl-2,9-dioxapentacyclo[11.9.0.01,10.03,8.015,19]docosa-3(8),4,6,12-tetraene-7-carboxylate is COC(=O)c1c(CCc2ccc(OC)cc2)ccc2c1OC1CC(C)=C3CC4(C)CCC(C(C)C)C4CCC(C)C31O2.
What is the InChIKey of methyl 6-[2-(4-methoxyphenyl)ethyl]-12,15,22-trimethyl-18-propan-2-yl-2,9-dioxapentacyclo[11.9.0.01,10.03,8.015,19]docosa-3(8),4,6,12-tetraene-7-carboxylate?
The InChIKey is MDUJMEQWZDDMBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H48O5/c1-22(2)28-18-19-36(5)21-30-23(3)20-32-37(30,24(4)8-16-29(28)36)42-31-17-13-26(33(34(31)41-32)35(38)40-7)12-9-25-10-14-27(39-6)15-11-25/h10-11,13-15,17,22,24,28-29,32H,8-9,12,16,18-21H2,1-7H3.
What are the key properties of methyl 6-[2-(4-methoxyphenyl)ethyl]-12,15,22-trimethyl-18-propan-2-yl-2,9-dioxapentacyclo[11.9.0.01,10.03,8.015,19]docosa-3(8),4,6,12-tetraene-7-carboxylate?
methyl 6-[2-(4-methoxyphenyl)ethyl]-12,15,22-trimethyl-18-propan-2-yl-2,9-dioxapentacyclo[11.9.0.01,10.03,8.015,19]docosa-3(8),4,6,12-tetraene-7-carboxylate has a molecular weight of 572.79 g/mol, XLogP of 8.37, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[2-(4-methoxyphenyl)ethyl]-12,15,22-trimethyl-18-propan-2-yl-2,9-dioxapentacyclo[11.9.0.01,10.03,8.015,19]docosa-3(8),4,6,12-tetraene-7-carboxylate is sourced from PubChem (CID 163105011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).