1',1'-diphenyl-17,17-di(propan-2-yl)spiro[18-oxa-16-thiapentacyclo[11.7.0.02,10.03,8.015,19]icosa-1(20),2(10),3,5,7,11,13,15(19)-octaene-9,4'-cyclohexane]-12-ol

C41H40O2S — CID 90194884

IUPAC1',1'-diphenyl-17,17-di(propan-2-yl)spiro[18-oxa-16-thiapentacyclo[11.7.0.02,10.03,8.015,19]icosa-1(20),2(10),3,5,7,11,13,15(19)-octaene-9,4'-cyclohexane]-12-ol
SMILESCC(C)C1(C(C)C)Oc2cc3c4c(cc(O)c3cc2S1)C1(CCC(c2ccccc2)(c2ccccc2)CC1)c1ccccc1-4
InChIInChI=1S/C41H40O2S/c1-26(2)41(27(3)4)43-36-23-32-31(24-37(36)44-41)35(42)25-34-38(32)30-17-11-12-18-33(30)40(34)21-19-39(20-22-40,28-13-7-5-8-14-28)29-15-9-6-10-16-29/h5-18,23-27,42H,19-22H2,1-4H3
InChIKeySRTZVYSEVSYVLK-UHFFFAOYSA-N
MW596.84 g/mol
LogP10.86
Rot. Bonds4

About 1',1'-diphenyl-17,17-di(propan-2-yl)spiro[18-oxa-16-thiapentacyclo[11.7.0.02,10.03,8.015,19]icosa-1(20),2(10),3,5,7,11,13,15(19)-octaene-9,4'-cyclohexane]-12-ol

1',1'-diphenyl-17,17-di(propan-2-yl)spiro[18-oxa-16-thiapentacyclo[11.7.0.02,10.03,8.015,19]icosa-1(20),2(10),3,5,7,11,13,15(19)-octaene-9,4'-cyclohexane]-12-ol (PubChem CID 90194884) has the molecular formula C41H40O2S and a molecular weight of 596.84 g/mol. Its IUPAC name is 1',1'-diphenyl-17,17-di(propan-2-yl)spiro[18-oxa-16-thiapentacyclo[11.7.0.02,10.03,8.015,19]icosa-1(20),2(10),3,5,7,11,13,15(19)-octaene-9,4'-cyclohexane]-12-ol.

Molecular Properties

Compound Name1',1'-diphenyl-17,17-di(propan-2-yl)spiro[18-oxa-16-thiapentacyclo[11.7.0.02,10.03,8.015,19]icosa-1(20),2(10),3,5,7,11,13,15(19)-octaene-9,4'-cyclohexane]-12-ol
PubChem CID90194884
Molecular FormulaC41H40O2S
Molecular Weight596.84 g/mol
Exact Mass596.27
IUPAC Name1',1'-diphenyl-17,17-di(propan-2-yl)spiro[18-oxa-16-thiapentacyclo[11.7.0.02,10.03,8.015,19]icosa-1(20),2(10),3,5,7,11,13,15(19)-octaene-9,4'-cyclohexane]-12-ol
SMILESCC(C)C1(C(C)C)Oc2cc3c4c(cc(O)c3cc2S1)C1(CCC(c2ccccc2)(c2ccccc2)CC1)c1ccccc1-4
InChIInChI=1S/C41H40O2S/c1-26(2)41(27(3)4)43-36-23-32-31(24-37(36)44-41)35(42)25-34-38(32)30-17-11-12-18-33(30)40(34)21-19-39(20-22-40,28-13-7-5-8-14-28)29-15-9-6-10-16-29/h5-18,23-27,42H,19-22H2,1-4H3
InChIKeySRTZVYSEVSYVLK-UHFFFAOYSA-N
XLogP10.86
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.84
LogP ≤ 510.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1',1'-diphenyl-17,17-di(propan-2-yl)spiro[18-oxa-16-thiapentacyclo[11.7.0.02,10.03,8.015,19]icosa-1(20),2(10),3,5,7,11,13,15(19)-octaene-9,4'-cyclohexane]-12-ol with MolForge

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Related Compounds

2-[4-(dimethylamino)-2-methylphenyl]sulfanyl-1',1'-diethyl-3-methoxyspiro[benzo[c]fluorene-7,4'-cyclohexane]-5-ol
CID 90305347
2-cyclohexa-1,5-dien-1-ylsulfanyl-1',1'-diethyl-3-methoxyspiro[benzo[c]fluorene-7,4'-cyclohexane]-5-ol
CID 167194579
14,14-bis(4-methoxyphenyl)-1',1',21,21-tetramethylspiro[15,22-dioxa-20-thiahexacyclo[15.7.0.02,10.03,8.011,16.019,23]tetracosa-1(24),2(10),3,5,7,11(16),12,17,19(23)-nonaene-9,4'-cyclohexane]
CID 163951299
1',1',2,5',5'-pentamethyl-3-methylsulfanylspiro[benzo[c]fluorene-7,3'-cyclohexane]-5-ol
CID 69097264
2-(2-methylphenyl)sulfanyl-3-morpholin-4-yl-1',1'-dipropylspiro[benzo[c]fluorene-7,4'-cyclohexane]-5-ol
CID 90337913
butyl-[dimethyl-[3-[2-[4-[14-[4-(2-octadeca-1,3,5,7,9,11,13,15,17-nonaynoxyethoxy)phenyl]-21,21-di(propan-2-yl)spiro[15,22-dioxa-20-thiahexacyclo[15.7.0.02,10.03,8.011,16.019,23]tetracosa-1(24),2(10),3,5,7,11(16),12,17,19(23)-nonaene-9,1'-cyclooctane]-14-yl]phenoxy]ethoxy]propyl]silyl]oxy-dimethylsilane;molecular hydrogen
CID 161294447
5,5-bis(4-methylphenyl)-1',1'-diphenylspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene-21,4'-cyclohexane]
CID 122674494
17,17,18-trifluoro-1',1',5',5'-tetramethylspiro[16,18-diazapentacyclo[11.7.0.02,10.03,8.015,19]icosa-1(20),2(10),3,5,7,11,13,15(19)-octaene-9,3'-cyclohexane]-12-ol
CID 89115132
1',1',5',5',16,18-hexamethyl-17,17-bis(trifluoromethyl)spiro[16,18-diazapentacyclo[11.7.0.02,10.03,8.015,19]icosa-1(20),2(10),3,5,7,11,13,15(19)-octaene-9,3'-cyclohexane]-12-ol
CID 89115194
7,7-diethyl-2,3-dimethoxybenzo[c]fluoren-5-ol
CID 170317987
20'-methoxy-1,1,5,5-tetramethylspiro[cyclohexane-3,14'-pentacyclo[13.8.0.02,7.08,13.018,23]tricosa-1(23),2,4,6,8,10,12,15,17,19,21-undecaene]-17'-ol
CID 59480291
3-(2,6-dimethylphenyl)sulfanyl-2-(hydroxymethyl)-1',1',5',5'-tetramethylspiro[benzo[c]fluorene-7,3'-cyclohexane]-5-ol
CID 90337871

Frequently Asked Questions

What is the IUPAC name of 1',1'-diphenyl-17,17-di(propan-2-yl)spiro[18-oxa-16-thiapentacyclo[11.7.0.02,10.03,8.015,19]icosa-1(20),2(10),3,5,7,11,13,15(19)-octaene-9,4'-cyclohexane]-12-ol?
The IUPAC name of 1',1'-diphenyl-17,17-di(propan-2-yl)spiro[18-oxa-16-thiapentacyclo[11.7.0.02,10.03,8.015,19]icosa-1(20),2(10),3,5,7,11,13,15(19)-octaene-9,4'-cyclohexane]-12-ol (CID 90194884) is 1',1'-diphenyl-17,17-di(propan-2-yl)spiro[18-oxa-16-thiapentacyclo[11.7.0.02,10.03,8.015,19]icosa-1(20),2(10),3,5,7,11,13,15(19)-octaene-9,4'-cyclohexane]-12-ol.
What is the SMILES notation for 1',1'-diphenyl-17,17-di(propan-2-yl)spiro[18-oxa-16-thiapentacyclo[11.7.0.02,10.03,8.015,19]icosa-1(20),2(10),3,5,7,11,13,15(19)-octaene-9,4'-cyclohexane]-12-ol?
The canonical SMILES for 1',1'-diphenyl-17,17-di(propan-2-yl)spiro[18-oxa-16-thiapentacyclo[11.7.0.02,10.03,8.015,19]icosa-1(20),2(10),3,5,7,11,13,15(19)-octaene-9,4'-cyclohexane]-12-ol is CC(C)C1(C(C)C)Oc2cc3c4c(cc(O)c3cc2S1)C1(CCC(c2ccccc2)(c2ccccc2)CC1)c1ccccc1-4.
What is the InChIKey of 1',1'-diphenyl-17,17-di(propan-2-yl)spiro[18-oxa-16-thiapentacyclo[11.7.0.02,10.03,8.015,19]icosa-1(20),2(10),3,5,7,11,13,15(19)-octaene-9,4'-cyclohexane]-12-ol?
The InChIKey is SRTZVYSEVSYVLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H40O2S/c1-26(2)41(27(3)4)43-36-23-32-31(24-37(36)44-41)35(42)25-34-38(32)30-17-11-12-18-33(30)40(34)21-19-39(20-22-40,28-13-7-5-8-14-28)29-15-9-6-10-16-29/h5-18,23-27,42H,19-22H2,1-4H3.
What are the key properties of 1',1'-diphenyl-17,17-di(propan-2-yl)spiro[18-oxa-16-thiapentacyclo[11.7.0.02,10.03,8.015,19]icosa-1(20),2(10),3,5,7,11,13,15(19)-octaene-9,4'-cyclohexane]-12-ol?
1',1'-diphenyl-17,17-di(propan-2-yl)spiro[18-oxa-16-thiapentacyclo[11.7.0.02,10.03,8.015,19]icosa-1(20),2(10),3,5,7,11,13,15(19)-octaene-9,4'-cyclohexane]-12-ol has a molecular weight of 596.84 g/mol, XLogP of 10.86, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1',1'-diphenyl-17,17-di(propan-2-yl)spiro[18-oxa-16-thiapentacyclo[11.7.0.02,10.03,8.015,19]icosa-1(20),2(10),3,5,7,11,13,15(19)-octaene-9,4'-cyclohexane]-12-ol is sourced from PubChem (CID 90194884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).