(6aR)-1-hydroxy-6,6-dimethyl-3-(2,4,4,6,6-pentamethyloctan-2-yl)-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-9-one;methanethiol

C29H48O3S — CID 155575219

IUPAC(6aR)-1-hydroxy-6,6-dimethyl-3-(2,4,4,6,6-pentamethyloctan-2-yl)-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-9-one;methanethiol
SMILESCCC(C)(C)CC(C)(C)CC(C)(C)c1cc(O)c2c(c1)OC(C)(C)[C@@H]1CCC(=O)CC21.CS
InChIInChI=1S/C28H44O3.CH4S/c1-10-25(2,3)16-26(4,5)17-27(6,7)18-13-22(30)24-20-15-19(29)11-12-21(20)28(8,9)31-23(24)14-18;1-2/h13-14,20-21,30H,10-12,15-17H2,1-9H3;2H,1H3/t20?,21-;/m1./s1
InChIKeyHMQUEKDFUWMJLF-IYZPEQFLSA-N
MW476.77 g/mol
LogP8.08
Rot. Bonds6

About (6aR)-1-hydroxy-6,6-dimethyl-3-(2,4,4,6,6-pentamethyloctan-2-yl)-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-9-one;methanethiol

(6aR)-1-hydroxy-6,6-dimethyl-3-(2,4,4,6,6-pentamethyloctan-2-yl)-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-9-one;methanethiol (PubChem CID 155575219) has the molecular formula C29H48O3S and a molecular weight of 476.77 g/mol. Its IUPAC name is (6aR)-1-hydroxy-6,6-dimethyl-3-(2,4,4,6,6-pentamethyloctan-2-yl)-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-9-one;methanethiol.

Molecular Properties

Compound Name(6aR)-1-hydroxy-6,6-dimethyl-3-(2,4,4,6,6-pentamethyloctan-2-yl)-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-9-one;methanethiol
PubChem CID155575219
Molecular FormulaC29H48O3S
Molecular Weight476.77 g/mol
Exact Mass476.33
IUPAC Name(6aR)-1-hydroxy-6,6-dimethyl-3-(2,4,4,6,6-pentamethyloctan-2-yl)-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-9-one;methanethiol
SMILESCCC(C)(C)CC(C)(C)CC(C)(C)c1cc(O)c2c(c1)OC(C)(C)[C@@H]1CCC(=O)CC21.CS
InChIInChI=1S/C28H44O3.CH4S/c1-10-25(2,3)16-26(4,5)17-27(6,7)18-13-22(30)24-20-15-19(29)11-12-21(20)28(8,9)31-23(24)14-18;1-2/h13-14,20-21,30H,10-12,15-17H2,1-9H3;2H,1H3/t20?,21-;/m1./s1
InChIKeyHMQUEKDFUWMJLF-IYZPEQFLSA-N
XLogP8.08
TPSA46.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.77
LogP ≤ 58.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6aR)-1-hydroxy-6,6-dimethyl-3-(2,4,4,6,6-pentamethyloctan-2-yl)-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-9-one;methanethiol?
The IUPAC name of (6aR)-1-hydroxy-6,6-dimethyl-3-(2,4,4,6,6-pentamethyloctan-2-yl)-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-9-one;methanethiol (CID 155575219) is (6aR)-1-hydroxy-6,6-dimethyl-3-(2,4,4,6,6-pentamethyloctan-2-yl)-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-9-one;methanethiol.
What is the SMILES notation for (6aR)-1-hydroxy-6,6-dimethyl-3-(2,4,4,6,6-pentamethyloctan-2-yl)-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-9-one;methanethiol?
The canonical SMILES for (6aR)-1-hydroxy-6,6-dimethyl-3-(2,4,4,6,6-pentamethyloctan-2-yl)-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-9-one;methanethiol is CCC(C)(C)CC(C)(C)CC(C)(C)c1cc(O)c2c(c1)OC(C)(C)[C@@H]1CCC(=O)CC21.CS.
What is the InChIKey of (6aR)-1-hydroxy-6,6-dimethyl-3-(2,4,4,6,6-pentamethyloctan-2-yl)-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-9-one;methanethiol?
The InChIKey is HMQUEKDFUWMJLF-IYZPEQFLSA-N. The full InChI is InChI=1S/C28H44O3.CH4S/c1-10-25(2,3)16-26(4,5)17-27(6,7)18-13-22(30)24-20-15-19(29)11-12-21(20)28(8,9)31-23(24)14-18;1-2/h13-14,20-21,30H,10-12,15-17H2,1-9H3;2H,1H3/t20?,21-;/m1./s1.
What are the key properties of (6aR)-1-hydroxy-6,6-dimethyl-3-(2,4,4,6,6-pentamethyloctan-2-yl)-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-9-one;methanethiol?
(6aR)-1-hydroxy-6,6-dimethyl-3-(2,4,4,6,6-pentamethyloctan-2-yl)-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-9-one;methanethiol has a molecular weight of 476.77 g/mol, XLogP of 8.08, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR)-1-hydroxy-6,6-dimethyl-3-(2,4,4,6,6-pentamethyloctan-2-yl)-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-9-one;methanethiol is sourced from PubChem (CID 155575219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).