2-[[5,5-bis(4-methoxyphenyl)-21-methyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-21-yl]oxy]ethyl carbonochloridate

C38H31ClO6 — CID 89282920

IUPAC2-[[5,5-bis(4-methoxyphenyl)-21-methyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-21-yl]oxy]ethyl carbonochloridate
SMILESCOc1ccc(C2(c3ccc(OC)cc3)C=Cc3c4c(c5ccccc5c3O2)-c2ccccc2C4(C)OCCOC(=O)Cl)cc1
InChIInChI=1S/C38H31ClO6/c1-37(44-23-22-43-36(39)40)32-11-7-6-10-30(32)33-28-8-4-5-9-29(28)35-31(34(33)37)20-21-38(45-35,24-12-16-26(41-2)17-13-24)25-14-18-27(42-3)19-15-25/h4-21H,22-23H2,1-3H3
InChIKeyFTKUIYCYGWXRCT-UHFFFAOYSA-N
MW619.11 g/mol
LogP8.84
Rot. Bonds8

About 2-[[5,5-bis(4-methoxyphenyl)-21-methyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-21-yl]oxy]ethyl carbonochloridate

2-[[5,5-bis(4-methoxyphenyl)-21-methyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-21-yl]oxy]ethyl carbonochloridate (PubChem CID 89282920) has the molecular formula C38H31ClO6 and a molecular weight of 619.11 g/mol. Its IUPAC name is 2-[[5,5-bis(4-methoxyphenyl)-21-methyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-21-yl]oxy]ethyl carbonochloridate.

Molecular Properties

Compound Name2-[[5,5-bis(4-methoxyphenyl)-21-methyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-21-yl]oxy]ethyl carbonochloridate
PubChem CID89282920
Molecular FormulaC38H31ClO6
Molecular Weight619.11 g/mol
Exact Mass618.18
IUPAC Name2-[[5,5-bis(4-methoxyphenyl)-21-methyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-21-yl]oxy]ethyl carbonochloridate
SMILESCOc1ccc(C2(c3ccc(OC)cc3)C=Cc3c4c(c5ccccc5c3O2)-c2ccccc2C4(C)OCCOC(=O)Cl)cc1
InChIInChI=1S/C38H31ClO6/c1-37(44-23-22-43-36(39)40)32-11-7-6-10-30(32)33-28-8-4-5-9-29(28)35-31(34(33)37)20-21-38(45-35,24-12-16-26(41-2)17-13-24)25-14-18-27(42-3)19-15-25/h4-21H,22-23H2,1-3H3
InChIKeyFTKUIYCYGWXRCT-UHFFFAOYSA-N
XLogP8.84
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.11
LogP ≤ 58.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[[5,5-bis(4-methoxyphenyl)-21-methyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-21-yl]oxy]ethyl carbonochloridate with MolForge

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Related Compounds

2-[[5,5-bis(4-methoxyphenyl)-21-methyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-21-yl]oxy]ethanol;O-[2-[[5,5-bis(4-methoxyphenyl)-21-methyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-21-yl]oxy]ethyl] chloromethanethioate;methane;thiocarbonyl dichloride
CID 162088297
methyl 4-[5-(4-methoxyphenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-5-yl]benzoate
CID 168851900
21,21-diethyl-5-(4-methoxyphenyl)-5-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene
CID 169306994
2-[2-[[10,18-dimethoxy-5-(4-methoxyphenyl)-21-methyl-5-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaen-21-yl]oxy]ethoxy]ethanol
CID 58596282
21-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-5,5-bis(4-methoxyphenyl)-10,18,21-trimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaene
CID 71045920
5-(4-methoxyphenyl)-1',1',5',5'-tetramethyl-5-phenylspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene-21,3'-cyclohexane]
CID 177083148
5-(4-bromophenyl)-5-(4-methoxyphenyl)-21,21-dipropyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene
CID 169306975
21-ethyl-10,11-dimethoxy-5,5-bis(4-methoxyphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-21-ol
CID 21014762
5-(4-butoxyphenyl)-10-methoxy-5-(4-methoxyphenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaene
CID 90343313
5-dibenzothiophen-2-yl-5-(4-methoxyphenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene
CID 168851849
18-fluoro-5-(4-methoxyphenyl)-21,21-dimethyl-5-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene
CID 168851647
2-[4-[5-(4-methoxyphenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-5-yl]phenoxy]ethyl 10-[6-[2-[4-[5-(4-methoxyphenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-5-yl]phenoxy]ethoxycarbonylamino]hexyl-[10-[2-[4-[5-(4-methoxyphenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-5-yl]phenoxy]ethoxy]-10-oxodecanoyl]amino]-10-oxodecanoate
CID 161142745

Frequently Asked Questions

What is the IUPAC name of 2-[[5,5-bis(4-methoxyphenyl)-21-methyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-21-yl]oxy]ethyl carbonochloridate?
The IUPAC name of 2-[[5,5-bis(4-methoxyphenyl)-21-methyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-21-yl]oxy]ethyl carbonochloridate (CID 89282920) is 2-[[5,5-bis(4-methoxyphenyl)-21-methyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-21-yl]oxy]ethyl carbonochloridate.
What is the SMILES notation for 2-[[5,5-bis(4-methoxyphenyl)-21-methyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-21-yl]oxy]ethyl carbonochloridate?
The canonical SMILES for 2-[[5,5-bis(4-methoxyphenyl)-21-methyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-21-yl]oxy]ethyl carbonochloridate is COc1ccc(C2(c3ccc(OC)cc3)C=Cc3c4c(c5ccccc5c3O2)-c2ccccc2C4(C)OCCOC(=O)Cl)cc1.
What is the InChIKey of 2-[[5,5-bis(4-methoxyphenyl)-21-methyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-21-yl]oxy]ethyl carbonochloridate?
The InChIKey is FTKUIYCYGWXRCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H31ClO6/c1-37(44-23-22-43-36(39)40)32-11-7-6-10-30(32)33-28-8-4-5-9-29(28)35-31(34(33)37)20-21-38(45-35,24-12-16-26(41-2)17-13-24)25-14-18-27(42-3)19-15-25/h4-21H,22-23H2,1-3H3.
What are the key properties of 2-[[5,5-bis(4-methoxyphenyl)-21-methyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-21-yl]oxy]ethyl carbonochloridate?
2-[[5,5-bis(4-methoxyphenyl)-21-methyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-21-yl]oxy]ethyl carbonochloridate has a molecular weight of 619.11 g/mol, XLogP of 8.84, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5,5-bis(4-methoxyphenyl)-21-methyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-21-yl]oxy]ethyl carbonochloridate is sourced from PubChem (CID 89282920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).