15-methoxy-1',1',5',5'-tetramethylspiro[17,20-dioxapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(21),2(10),3,5,7,11,13,15-octaene-9,3'-cyclohexane]-12-ol

C29H32O4 — CID 67968853

IUPAC15-methoxy-1',1',5',5'-tetramethylspiro[17,20-dioxapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(21),2(10),3,5,7,11,13,15-octaene-9,3'-cyclohexane]-12-ol
SMILESCOc1cc2c(O)cc3c(c2c2c1OCCO2)-c1ccccc1C31CC(C)(C)CC(C)(C)C1
InChIInChI=1S/C29H32O4/c1-27(2)14-28(3,4)16-29(15-27)19-9-7-6-8-17(19)23-20(29)13-21(30)18-12-22(31-5)25-26(24(18)23)33-11-10-32-25/h6-9,12-13,30H,10-11,14-16H2,1-5H3
InChIKeySTZOOYQWQBAAFF-UHFFFAOYSA-N
MW444.57 g/mol
LogP6.83
Rot. Bonds1

About 15-methoxy-1',1',5',5'-tetramethylspiro[17,20-dioxapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(21),2(10),3,5,7,11,13,15-octaene-9,3'-cyclohexane]-12-ol

15-methoxy-1',1',5',5'-tetramethylspiro[17,20-dioxapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(21),2(10),3,5,7,11,13,15-octaene-9,3'-cyclohexane]-12-ol (PubChem CID 67968853) has the molecular formula C29H32O4 and a molecular weight of 444.57 g/mol. Its IUPAC name is 15-methoxy-1',1',5',5'-tetramethylspiro[17,20-dioxapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(21),2(10),3,5,7,11,13,15-octaene-9,3'-cyclohexane]-12-ol.

Molecular Properties

Compound Name15-methoxy-1',1',5',5'-tetramethylspiro[17,20-dioxapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(21),2(10),3,5,7,11,13,15-octaene-9,3'-cyclohexane]-12-ol
PubChem CID67968853
Molecular FormulaC29H32O4
Molecular Weight444.57 g/mol
Exact Mass444.23
IUPAC Name15-methoxy-1',1',5',5'-tetramethylspiro[17,20-dioxapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(21),2(10),3,5,7,11,13,15-octaene-9,3'-cyclohexane]-12-ol
SMILESCOc1cc2c(O)cc3c(c2c2c1OCCO2)-c1ccccc1C31CC(C)(C)CC(C)(C)C1
InChIInChI=1S/C29H32O4/c1-27(2)14-28(3,4)16-29(15-27)19-9-7-6-8-17(19)23-20(29)13-21(30)18-12-22(31-5)25-26(24(18)23)33-11-10-32-25/h6-9,12-13,30H,10-11,14-16H2,1-5H3
InChIKeySTZOOYQWQBAAFF-UHFFFAOYSA-N
XLogP6.83
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.57
LogP ≤ 56.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 15-methoxy-1',1',5',5'-tetramethylspiro[17,20-dioxapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(21),2(10),3,5,7,11,13,15-octaene-9,3'-cyclohexane]-12-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 15-methoxy-1',1',5',5'-tetramethylspiro[17,20-dioxapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(21),2(10),3,5,7,11,13,15-octaene-9,3'-cyclohexane]-12-ol?
The IUPAC name of 15-methoxy-1',1',5',5'-tetramethylspiro[17,20-dioxapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(21),2(10),3,5,7,11,13,15-octaene-9,3'-cyclohexane]-12-ol (CID 67968853) is 15-methoxy-1',1',5',5'-tetramethylspiro[17,20-dioxapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(21),2(10),3,5,7,11,13,15-octaene-9,3'-cyclohexane]-12-ol.
What is the SMILES notation for 15-methoxy-1',1',5',5'-tetramethylspiro[17,20-dioxapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(21),2(10),3,5,7,11,13,15-octaene-9,3'-cyclohexane]-12-ol?
The canonical SMILES for 15-methoxy-1',1',5',5'-tetramethylspiro[17,20-dioxapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(21),2(10),3,5,7,11,13,15-octaene-9,3'-cyclohexane]-12-ol is COc1cc2c(O)cc3c(c2c2c1OCCO2)-c1ccccc1C31CC(C)(C)CC(C)(C)C1.
What is the InChIKey of 15-methoxy-1',1',5',5'-tetramethylspiro[17,20-dioxapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(21),2(10),3,5,7,11,13,15-octaene-9,3'-cyclohexane]-12-ol?
The InChIKey is STZOOYQWQBAAFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32O4/c1-27(2)14-28(3,4)16-29(15-27)19-9-7-6-8-17(19)23-20(29)13-21(30)18-12-22(31-5)25-26(24(18)23)33-11-10-32-25/h6-9,12-13,30H,10-11,14-16H2,1-5H3.
What are the key properties of 15-methoxy-1',1',5',5'-tetramethylspiro[17,20-dioxapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(21),2(10),3,5,7,11,13,15-octaene-9,3'-cyclohexane]-12-ol?
15-methoxy-1',1',5',5'-tetramethylspiro[17,20-dioxapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(21),2(10),3,5,7,11,13,15-octaene-9,3'-cyclohexane]-12-ol has a molecular weight of 444.57 g/mol, XLogP of 6.83, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 15-methoxy-1',1',5',5'-tetramethylspiro[17,20-dioxapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(21),2(10),3,5,7,11,13,15-octaene-9,3'-cyclohexane]-12-ol is sourced from PubChem (CID 67968853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).