3-(2,6-dimethylphenyl)sulfanyl-2-(hydroxymethyl)-1',1',5',5'-tetramethylspiro[benzo[c]fluorene-7,3'-cyclohexane]-5-ol

C35H38O2S — CID 90337871

IUPAC3-(2,6-dimethylphenyl)sulfanyl-2-(hydroxymethyl)-1',1',5',5'-tetramethylspiro[benzo[c]fluorene-7,3'-cyclohexane]-5-ol
SMILESCc1cccc(C)c1Sc1cc2c(O)cc3c(c2cc1CO)-c1ccccc1C31CC(C)(C)CC(C)(C)C1
InChIInChI=1S/C35H38O2S/c1-21-10-9-11-22(2)32(21)38-30-15-25-26(14-23(30)17-36)31-24-12-7-8-13-27(24)35(28(31)16-29(25)37)19-33(3,4)18-34(5,6)20-35/h7-16,36-37H,17-20H2,1-6H3
InChIKeyFLLHZXQYZMRETG-UHFFFAOYSA-N
MW522.75 g/mol
LogP9.31
Rot. Bonds3

About 3-(2,6-dimethylphenyl)sulfanyl-2-(hydroxymethyl)-1',1',5',5'-tetramethylspiro[benzo[c]fluorene-7,3'-cyclohexane]-5-ol

3-(2,6-dimethylphenyl)sulfanyl-2-(hydroxymethyl)-1',1',5',5'-tetramethylspiro[benzo[c]fluorene-7,3'-cyclohexane]-5-ol (PubChem CID 90337871) has the molecular formula C35H38O2S and a molecular weight of 522.75 g/mol. Its IUPAC name is 3-(2,6-dimethylphenyl)sulfanyl-2-(hydroxymethyl)-1',1',5',5'-tetramethylspiro[benzo[c]fluorene-7,3'-cyclohexane]-5-ol.

Molecular Properties

Compound Name3-(2,6-dimethylphenyl)sulfanyl-2-(hydroxymethyl)-1',1',5',5'-tetramethylspiro[benzo[c]fluorene-7,3'-cyclohexane]-5-ol
PubChem CID90337871
Molecular FormulaC35H38O2S
Molecular Weight522.75 g/mol
Exact Mass522.26
IUPAC Name3-(2,6-dimethylphenyl)sulfanyl-2-(hydroxymethyl)-1',1',5',5'-tetramethylspiro[benzo[c]fluorene-7,3'-cyclohexane]-5-ol
SMILESCc1cccc(C)c1Sc1cc2c(O)cc3c(c2cc1CO)-c1ccccc1C31CC(C)(C)CC(C)(C)C1
InChIInChI=1S/C35H38O2S/c1-21-10-9-11-22(2)32(21)38-30-15-25-26(14-23(30)17-36)31-24-12-7-8-13-27(24)35(28(31)16-29(25)37)19-33(3,4)18-34(5,6)20-35/h7-16,36-37H,17-20H2,1-6H3
InChIKeyFLLHZXQYZMRETG-UHFFFAOYSA-N
XLogP9.31
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.75
LogP ≤ 59.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-(2,6-dimethylphenyl)sulfanyl-2-(hydroxymethyl)-1',1',5',5'-tetramethylspiro[benzo[c]fluorene-7,3'-cyclohexane]-5-ol with MolForge

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Related Compounds

1',1',2,5',5'-pentamethyl-3-methylsulfanylspiro[benzo[c]fluorene-7,3'-cyclohexane]-5-ol
CID 69097264
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
12-hydroxy-1',1',5',5',18-pentamethylspiro[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]-17-carbonitrile
CID 70935677
12-hydroxy-1',1',5',5',18-pentamethylspiro[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]-17-carbonitrile;methane
CID 160685025
2-(2-methylphenyl)sulfanyl-3-morpholin-4-yl-1',1'-dipropylspiro[benzo[c]fluorene-7,4'-cyclohexane]-5-ol
CID 90337913
7-methoxy-7-methyl-3-methylsulfanyl-2-(sulfanylmethyl)benzo[c]fluoren-5-ol
CID 87693158
2,3-dimethoxy-1',1',5',5'-tetramethyl-9-phenylspiro[benzo[c]fluorene-7,3'-cyclohexane]-5-ol
CID 161242797
2-[4-(dimethylamino)-2-methylphenyl]sulfanyl-1',1'-diethyl-3-methoxyspiro[benzo[c]fluorene-7,4'-cyclohexane]-5-ol
CID 90305347
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
2',4',4'-trimethyl-2,3-bis[(2-methylphenyl)sulfanyl]spiro[8,9-dihydrobenzo[c]fluorene-7,1'-cyclohexane]-5-ol
CID 130239740
2-cyclohexa-1,5-dien-1-ylsulfanyl-1',1'-diethyl-3-methoxyspiro[benzo[c]fluorene-7,4'-cyclohexane]-5-ol
CID 167194579
7,7-diethyl-2,3-dimethoxybenzo[c]fluoren-5-ol
CID 170317987

Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dimethylphenyl)sulfanyl-2-(hydroxymethyl)-1',1',5',5'-tetramethylspiro[benzo[c]fluorene-7,3'-cyclohexane]-5-ol?
The IUPAC name of 3-(2,6-dimethylphenyl)sulfanyl-2-(hydroxymethyl)-1',1',5',5'-tetramethylspiro[benzo[c]fluorene-7,3'-cyclohexane]-5-ol (CID 90337871) is 3-(2,6-dimethylphenyl)sulfanyl-2-(hydroxymethyl)-1',1',5',5'-tetramethylspiro[benzo[c]fluorene-7,3'-cyclohexane]-5-ol.
What is the SMILES notation for 3-(2,6-dimethylphenyl)sulfanyl-2-(hydroxymethyl)-1',1',5',5'-tetramethylspiro[benzo[c]fluorene-7,3'-cyclohexane]-5-ol?
The canonical SMILES for 3-(2,6-dimethylphenyl)sulfanyl-2-(hydroxymethyl)-1',1',5',5'-tetramethylspiro[benzo[c]fluorene-7,3'-cyclohexane]-5-ol is Cc1cccc(C)c1Sc1cc2c(O)cc3c(c2cc1CO)-c1ccccc1C31CC(C)(C)CC(C)(C)C1.
What is the InChIKey of 3-(2,6-dimethylphenyl)sulfanyl-2-(hydroxymethyl)-1',1',5',5'-tetramethylspiro[benzo[c]fluorene-7,3'-cyclohexane]-5-ol?
The InChIKey is FLLHZXQYZMRETG-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38O2S/c1-21-10-9-11-22(2)32(21)38-30-15-25-26(14-23(30)17-36)31-24-12-7-8-13-27(24)35(28(31)16-29(25)37)19-33(3,4)18-34(5,6)20-35/h7-16,36-37H,17-20H2,1-6H3.
What are the key properties of 3-(2,6-dimethylphenyl)sulfanyl-2-(hydroxymethyl)-1',1',5',5'-tetramethylspiro[benzo[c]fluorene-7,3'-cyclohexane]-5-ol?
3-(2,6-dimethylphenyl)sulfanyl-2-(hydroxymethyl)-1',1',5',5'-tetramethylspiro[benzo[c]fluorene-7,3'-cyclohexane]-5-ol has a molecular weight of 522.75 g/mol, XLogP of 9.31, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-dimethylphenyl)sulfanyl-2-(hydroxymethyl)-1',1',5',5'-tetramethylspiro[benzo[c]fluorene-7,3'-cyclohexane]-5-ol is sourced from PubChem (CID 90337871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).