1',1',2,5',5'-pentamethyl-3-methylsulfanylspiro[benzo[c]fluorene-7,3'-cyclohexane]-5-ol

C28H32OS — CID 69097264

IUPAC1',1',2,5',5'-pentamethyl-3-methylsulfanylspiro[benzo[c]fluorene-7,3'-cyclohexane]-5-ol
SMILESCSc1cc2c(O)cc3c(c2cc1C)-c1ccccc1C31CC(C)(C)CC(C)(C)C1
InChIInChI=1S/C28H32OS/c1-17-11-20-19(12-24(17)30-6)23(29)13-22-25(20)18-9-7-8-10-21(18)28(22)15-26(2,3)14-27(4,5)16-28/h7-13,29H,14-16H2,1-6H3
InChIKeyCLFPCNFPPYAQNH-UHFFFAOYSA-N
MW416.63 g/mol
LogP8.08
Rot. Bonds1

About 1',1',2,5',5'-pentamethyl-3-methylsulfanylspiro[benzo[c]fluorene-7,3'-cyclohexane]-5-ol

1',1',2,5',5'-pentamethyl-3-methylsulfanylspiro[benzo[c]fluorene-7,3'-cyclohexane]-5-ol (PubChem CID 69097264) has the molecular formula C28H32OS and a molecular weight of 416.63 g/mol. Its IUPAC name is 1',1',2,5',5'-pentamethyl-3-methylsulfanylspiro[benzo[c]fluorene-7,3'-cyclohexane]-5-ol.

Molecular Properties

Compound Name1',1',2,5',5'-pentamethyl-3-methylsulfanylspiro[benzo[c]fluorene-7,3'-cyclohexane]-5-ol
PubChem CID69097264
Molecular FormulaC28H32OS
Molecular Weight416.63 g/mol
Exact Mass416.22
IUPAC Name1',1',2,5',5'-pentamethyl-3-methylsulfanylspiro[benzo[c]fluorene-7,3'-cyclohexane]-5-ol
SMILESCSc1cc2c(O)cc3c(c2cc1C)-c1ccccc1C31CC(C)(C)CC(C)(C)C1
InChIInChI=1S/C28H32OS/c1-17-11-20-19(12-24(17)30-6)23(29)13-22-25(20)18-9-7-8-10-21(18)28(22)15-26(2,3)14-27(4,5)16-28/h7-13,29H,14-16H2,1-6H3
InChIKeyCLFPCNFPPYAQNH-UHFFFAOYSA-N
XLogP8.08
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.63
LogP ≤ 58.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1',1',2,5',5'-pentamethyl-3-methylsulfanylspiro[benzo[c]fluorene-7,3'-cyclohexane]-5-ol?
The IUPAC name of 1',1',2,5',5'-pentamethyl-3-methylsulfanylspiro[benzo[c]fluorene-7,3'-cyclohexane]-5-ol (CID 69097264) is 1',1',2,5',5'-pentamethyl-3-methylsulfanylspiro[benzo[c]fluorene-7,3'-cyclohexane]-5-ol.
What is the SMILES notation for 1',1',2,5',5'-pentamethyl-3-methylsulfanylspiro[benzo[c]fluorene-7,3'-cyclohexane]-5-ol?
The canonical SMILES for 1',1',2,5',5'-pentamethyl-3-methylsulfanylspiro[benzo[c]fluorene-7,3'-cyclohexane]-5-ol is CSc1cc2c(O)cc3c(c2cc1C)-c1ccccc1C31CC(C)(C)CC(C)(C)C1.
What is the InChIKey of 1',1',2,5',5'-pentamethyl-3-methylsulfanylspiro[benzo[c]fluorene-7,3'-cyclohexane]-5-ol?
The InChIKey is CLFPCNFPPYAQNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32OS/c1-17-11-20-19(12-24(17)30-6)23(29)13-22-25(20)18-9-7-8-10-21(18)28(22)15-26(2,3)14-27(4,5)16-28/h7-13,29H,14-16H2,1-6H3.
What are the key properties of 1',1',2,5',5'-pentamethyl-3-methylsulfanylspiro[benzo[c]fluorene-7,3'-cyclohexane]-5-ol?
1',1',2,5',5'-pentamethyl-3-methylsulfanylspiro[benzo[c]fluorene-7,3'-cyclohexane]-5-ol has a molecular weight of 416.63 g/mol, XLogP of 8.08, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1',1',2,5',5'-pentamethyl-3-methylsulfanylspiro[benzo[c]fluorene-7,3'-cyclohexane]-5-ol is sourced from PubChem (CID 69097264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).