11'-(2,6-dimethylcyclohexa-1,5-dien-1-yl)sulfanyl-10'-methoxy-5',5'-bis(4-methoxyphenyl)-1,1,5,5-tetramethylspiro[cyclohexane-3,21'-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene]

C53H56O3S — CID 130239927

IUPAC11'-(2,6-dimethylcyclohexa-1,5-dien-1-yl)sulfanyl-10'-methoxy-5',5'-bis(4-methoxyphenyl)-1,1,5,5-tetramethylspiro[cyclohexane-3,21'-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene]
SMILESCOc1ccc(C2(c3ccc(OC)cc3)C=Cc3c4c(c5cc(SC6=C(C)CCC=C6C)c(OC)cc5c3C2)-c2ccccc2C42CC(C)(C)CC(C)(C)C2)cc1
InChIInChI=1S/C53H56O3S/c1-33-13-12-14-34(2)49(33)57-46-28-42-41(27-45(46)56-9)43-29-52(35-17-21-37(54-7)22-18-35,36-19-23-38(55-8)24-20-36)26-25-39(43)48-47(42)40-15-10-11-16-44(40)53(48)31-50(3,4)30-51(5,6)32-53/h10-11,13,15-28H,12,14,29-32H2,1-9H3
InChIKeyMMMZIOMFRHQYEK-UHFFFAOYSA-N
MW773.09 g/mol
LogP14.03
Rot. Bonds7

About 11'-(2,6-dimethylcyclohexa-1,5-dien-1-yl)sulfanyl-10'-methoxy-5',5'-bis(4-methoxyphenyl)-1,1,5,5-tetramethylspiro[cyclohexane-3,21'-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene]

11'-(2,6-dimethylcyclohexa-1,5-dien-1-yl)sulfanyl-10'-methoxy-5',5'-bis(4-methoxyphenyl)-1,1,5,5-tetramethylspiro[cyclohexane-3,21'-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene] (PubChem CID 130239927) has the molecular formula C53H56O3S and a molecular weight of 773.09 g/mol. Its IUPAC name is 11'-(2,6-dimethylcyclohexa-1,5-dien-1-yl)sulfanyl-10'-methoxy-5',5'-bis(4-methoxyphenyl)-1,1,5,5-tetramethylspiro[cyclohexane-3,21'-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene].

Molecular Properties

Compound Name11'-(2,6-dimethylcyclohexa-1,5-dien-1-yl)sulfanyl-10'-methoxy-5',5'-bis(4-methoxyphenyl)-1,1,5,5-tetramethylspiro[cyclohexane-3,21'-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene]
PubChem CID130239927
Molecular FormulaC53H56O3S
Molecular Weight773.09 g/mol
Exact Mass772.40
IUPAC Name11'-(2,6-dimethylcyclohexa-1,5-dien-1-yl)sulfanyl-10'-methoxy-5',5'-bis(4-methoxyphenyl)-1,1,5,5-tetramethylspiro[cyclohexane-3,21'-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene]
SMILESCOc1ccc(C2(c3ccc(OC)cc3)C=Cc3c4c(c5cc(SC6=C(C)CCC=C6C)c(OC)cc5c3C2)-c2ccccc2C42CC(C)(C)CC(C)(C)C2)cc1
InChIInChI=1S/C53H56O3S/c1-33-13-12-14-34(2)49(33)57-46-28-42-41(27-45(46)56-9)43-29-52(35-17-21-37(54-7)22-18-35,36-19-23-38(55-8)24-20-36)26-25-39(43)48-47(42)40-15-10-11-16-44(40)53(48)31-50(3,4)30-51(5,6)32-53/h10-11,13,15-28H,12,14,29-32H2,1-9H3
InChIKeyMMMZIOMFRHQYEK-UHFFFAOYSA-N
XLogP14.03
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500773.09
LogP ≤ 514.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 11'-(2,6-dimethylcyclohexa-1,5-dien-1-yl)sulfanyl-10'-methoxy-5',5'-bis(4-methoxyphenyl)-1,1,5,5-tetramethylspiro[cyclohexane-3,21'-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene] with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11'-(2,6-dimethylcyclohexa-1,5-dien-1-yl)sulfanyl-10'-methoxy-5',5'-bis(4-methoxyphenyl)-1,1,5,5-tetramethylspiro[cyclohexane-3,21'-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene]?
The IUPAC name of 11'-(2,6-dimethylcyclohexa-1,5-dien-1-yl)sulfanyl-10'-methoxy-5',5'-bis(4-methoxyphenyl)-1,1,5,5-tetramethylspiro[cyclohexane-3,21'-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene] (CID 130239927) is 11'-(2,6-dimethylcyclohexa-1,5-dien-1-yl)sulfanyl-10'-methoxy-5',5'-bis(4-methoxyphenyl)-1,1,5,5-tetramethylspiro[cyclohexane-3,21'-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene].
What is the SMILES notation for 11'-(2,6-dimethylcyclohexa-1,5-dien-1-yl)sulfanyl-10'-methoxy-5',5'-bis(4-methoxyphenyl)-1,1,5,5-tetramethylspiro[cyclohexane-3,21'-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene]?
The canonical SMILES for 11'-(2,6-dimethylcyclohexa-1,5-dien-1-yl)sulfanyl-10'-methoxy-5',5'-bis(4-methoxyphenyl)-1,1,5,5-tetramethylspiro[cyclohexane-3,21'-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene] is COc1ccc(C2(c3ccc(OC)cc3)C=Cc3c4c(c5cc(SC6=C(C)CCC=C6C)c(OC)cc5c3C2)-c2ccccc2C42CC(C)(C)CC(C)(C)C2)cc1.
What is the InChIKey of 11'-(2,6-dimethylcyclohexa-1,5-dien-1-yl)sulfanyl-10'-methoxy-5',5'-bis(4-methoxyphenyl)-1,1,5,5-tetramethylspiro[cyclohexane-3,21'-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene]?
The InChIKey is MMMZIOMFRHQYEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H56O3S/c1-33-13-12-14-34(2)49(33)57-46-28-42-41(27-45(46)56-9)43-29-52(35-17-21-37(54-7)22-18-35,36-19-23-38(55-8)24-20-36)26-25-39(43)48-47(42)40-15-10-11-16-44(40)53(48)31-50(3,4)30-51(5,6)32-53/h10-11,13,15-28H,12,14,29-32H2,1-9H3.
What are the key properties of 11'-(2,6-dimethylcyclohexa-1,5-dien-1-yl)sulfanyl-10'-methoxy-5',5'-bis(4-methoxyphenyl)-1,1,5,5-tetramethylspiro[cyclohexane-3,21'-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene]?
11'-(2,6-dimethylcyclohexa-1,5-dien-1-yl)sulfanyl-10'-methoxy-5',5'-bis(4-methoxyphenyl)-1,1,5,5-tetramethylspiro[cyclohexane-3,21'-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene] has a molecular weight of 773.09 g/mol, XLogP of 14.03, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11'-(2,6-dimethylcyclohexa-1,5-dien-1-yl)sulfanyl-10'-methoxy-5',5'-bis(4-methoxyphenyl)-1,1,5,5-tetramethylspiro[cyclohexane-3,21'-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene] is sourced from PubChem (CID 130239927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).