(5'E)-5'-ethylidene-19-methoxy-14,14-bis(4-methoxyphenyl)-1',1'-dimethylspiro[15,21-dioxahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(25),2(10),3,5,7,11(16),12,17,19-nonaene-9,3'-cyclohexane]

C47H46O5 — CID 67977188

IUPAC(5'E)-5'-ethylidene-19-methoxy-14,14-bis(4-methoxyphenyl)-1',1'-dimethylspiro[15,21-dioxahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(25),2(10),3,5,7,11(16),12,17,19-nonaene-9,3'-cyclohexane]
SMILESC/C=C1\CC(C)(C)CC2(C1)c1ccccc1-c1c2c2c(c3cc(OC)c4c(c13)CCCO4)OC(c1ccc(OC)cc1)(c1ccc(OC)cc1)C=C2
InChIInChI=1S/C47H46O5/c1-7-29-26-45(2,3)28-46(27-29)38-13-9-8-11-34(38)41-40-35-12-10-24-51-44(35)39(50-6)25-37(40)43-36(42(41)46)22-23-47(52-43,30-14-18-32(48-4)19-15-30)31-16-20-33(49-5)21-17-31/h7-9,11,13-23,25H,10,12,24,26-28H2,1-6H3/b29-7+
InChIKeyHKJRROQDQUPYHW-HBRQFSJYSA-N
MW690.88 g/mol
LogP10.96
Rot. Bonds5

About (5'E)-5'-ethylidene-19-methoxy-14,14-bis(4-methoxyphenyl)-1',1'-dimethylspiro[15,21-dioxahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(25),2(10),3,5,7,11(16),12,17,19-nonaene-9,3'-cyclohexane]

(5'E)-5'-ethylidene-19-methoxy-14,14-bis(4-methoxyphenyl)-1',1'-dimethylspiro[15,21-dioxahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(25),2(10),3,5,7,11(16),12,17,19-nonaene-9,3'-cyclohexane] (PubChem CID 67977188) has the molecular formula C47H46O5 and a molecular weight of 690.88 g/mol. Its IUPAC name is (5'E)-5'-ethylidene-19-methoxy-14,14-bis(4-methoxyphenyl)-1',1'-dimethylspiro[15,21-dioxahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(25),2(10),3,5,7,11(16),12,17,19-nonaene-9,3'-cyclohexane].

Molecular Properties

Compound Name(5'E)-5'-ethylidene-19-methoxy-14,14-bis(4-methoxyphenyl)-1',1'-dimethylspiro[15,21-dioxahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(25),2(10),3,5,7,11(16),12,17,19-nonaene-9,3'-cyclohexane]
PubChem CID67977188
Molecular FormulaC47H46O5
Molecular Weight690.88 g/mol
Exact Mass690.33
IUPAC Name(5'E)-5'-ethylidene-19-methoxy-14,14-bis(4-methoxyphenyl)-1',1'-dimethylspiro[15,21-dioxahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(25),2(10),3,5,7,11(16),12,17,19-nonaene-9,3'-cyclohexane]
SMILESC/C=C1\CC(C)(C)CC2(C1)c1ccccc1-c1c2c2c(c3cc(OC)c4c(c13)CCCO4)OC(c1ccc(OC)cc1)(c1ccc(OC)cc1)C=C2
InChIInChI=1S/C47H46O5/c1-7-29-26-45(2,3)28-46(27-29)38-13-9-8-11-34(38)41-40-35-12-10-24-51-44(35)39(50-6)25-37(40)43-36(42(41)46)22-23-47(52-43,30-14-18-32(48-4)19-15-30)31-16-20-33(49-5)21-17-31/h7-9,11,13-23,25H,10,12,24,26-28H2,1-6H3/b29-7+
InChIKeyHKJRROQDQUPYHW-HBRQFSJYSA-N
XLogP10.96
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.88
LogP ≤ 510.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (5'E)-5'-ethylidene-19-methoxy-14,14-bis(4-methoxyphenyl)-1',1'-dimethylspiro[15,21-dioxahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(25),2(10),3,5,7,11(16),12,17,19-nonaene-9,3'-cyclohexane] with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5'E)-5'-ethylidene-19-methoxy-14,14-bis(4-methoxyphenyl)-1',1'-dimethylspiro[15,21-dioxahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(25),2(10),3,5,7,11(16),12,17,19-nonaene-9,3'-cyclohexane]?
The IUPAC name of (5'E)-5'-ethylidene-19-methoxy-14,14-bis(4-methoxyphenyl)-1',1'-dimethylspiro[15,21-dioxahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(25),2(10),3,5,7,11(16),12,17,19-nonaene-9,3'-cyclohexane] (CID 67977188) is (5'E)-5'-ethylidene-19-methoxy-14,14-bis(4-methoxyphenyl)-1',1'-dimethylspiro[15,21-dioxahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(25),2(10),3,5,7,11(16),12,17,19-nonaene-9,3'-cyclohexane].
What is the SMILES notation for (5'E)-5'-ethylidene-19-methoxy-14,14-bis(4-methoxyphenyl)-1',1'-dimethylspiro[15,21-dioxahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(25),2(10),3,5,7,11(16),12,17,19-nonaene-9,3'-cyclohexane]?
The canonical SMILES for (5'E)-5'-ethylidene-19-methoxy-14,14-bis(4-methoxyphenyl)-1',1'-dimethylspiro[15,21-dioxahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(25),2(10),3,5,7,11(16),12,17,19-nonaene-9,3'-cyclohexane] is C/C=C1\CC(C)(C)CC2(C1)c1ccccc1-c1c2c2c(c3cc(OC)c4c(c13)CCCO4)OC(c1ccc(OC)cc1)(c1ccc(OC)cc1)C=C2.
What is the InChIKey of (5'E)-5'-ethylidene-19-methoxy-14,14-bis(4-methoxyphenyl)-1',1'-dimethylspiro[15,21-dioxahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(25),2(10),3,5,7,11(16),12,17,19-nonaene-9,3'-cyclohexane]?
The InChIKey is HKJRROQDQUPYHW-HBRQFSJYSA-N. The full InChI is InChI=1S/C47H46O5/c1-7-29-26-45(2,3)28-46(27-29)38-13-9-8-11-34(38)41-40-35-12-10-24-51-44(35)39(50-6)25-37(40)43-36(42(41)46)22-23-47(52-43,30-14-18-32(48-4)19-15-30)31-16-20-33(49-5)21-17-31/h7-9,11,13-23,25H,10,12,24,26-28H2,1-6H3/b29-7+.
What are the key properties of (5'E)-5'-ethylidene-19-methoxy-14,14-bis(4-methoxyphenyl)-1',1'-dimethylspiro[15,21-dioxahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(25),2(10),3,5,7,11(16),12,17,19-nonaene-9,3'-cyclohexane]?
(5'E)-5'-ethylidene-19-methoxy-14,14-bis(4-methoxyphenyl)-1',1'-dimethylspiro[15,21-dioxahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(25),2(10),3,5,7,11(16),12,17,19-nonaene-9,3'-cyclohexane] has a molecular weight of 690.88 g/mol, XLogP of 10.96, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5'E)-5'-ethylidene-19-methoxy-14,14-bis(4-methoxyphenyl)-1',1'-dimethylspiro[15,21-dioxahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(25),2(10),3,5,7,11(16),12,17,19-nonaene-9,3'-cyclohexane] is sourced from PubChem (CID 67977188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).