8-hydroxy-1,1,4a,10b-tetramethyl-2,3,4,4b,5,11,12,12a-octahydronaphtho[1,2-c]thiochromene-9-carbaldehyde

C22H30O2S — CID 76744394

IUPAC8-hydroxy-1,1,4a,10b-tetramethyl-2,3,4,4b,5,11,12,12a-octahydronaphtho[1,2-c]thiochromene-9-carbaldehyde
SMILESCC1(C)CCCC2(C)C1CCC1(C)c3cc(C=O)c(O)cc3SCC12
InChIInChI=1S/C22H30O2S/c1-20(2)7-5-8-22(4)18(20)6-9-21(3)15-10-14(12-23)16(24)11-17(15)25-13-19(21)22/h10-12,18-19,24H,5-9,13H2,1-4H3
InChIKeyQAGDSPZVMARPMB-UHFFFAOYSA-N
MW358.55 g/mol
LogP5.81
Rot. Bonds1

About 8-hydroxy-1,1,4a,10b-tetramethyl-2,3,4,4b,5,11,12,12a-octahydronaphtho[1,2-c]thiochromene-9-carbaldehyde

8-hydroxy-1,1,4a,10b-tetramethyl-2,3,4,4b,5,11,12,12a-octahydronaphtho[1,2-c]thiochromene-9-carbaldehyde (PubChem CID 76744394) has the molecular formula C22H30O2S and a molecular weight of 358.55 g/mol. Its IUPAC name is 8-hydroxy-1,1,4a,10b-tetramethyl-2,3,4,4b,5,11,12,12a-octahydronaphtho[1,2-c]thiochromene-9-carbaldehyde.

Molecular Properties

Compound Name8-hydroxy-1,1,4a,10b-tetramethyl-2,3,4,4b,5,11,12,12a-octahydronaphtho[1,2-c]thiochromene-9-carbaldehyde
PubChem CID76744394
Molecular FormulaC22H30O2S
Molecular Weight358.55 g/mol
Exact Mass358.20
IUPAC Name8-hydroxy-1,1,4a,10b-tetramethyl-2,3,4,4b,5,11,12,12a-octahydronaphtho[1,2-c]thiochromene-9-carbaldehyde
SMILESCC1(C)CCCC2(C)C1CCC1(C)c3cc(C=O)c(O)cc3SCC12
InChIInChI=1S/C22H30O2S/c1-20(2)7-5-8-22(4)18(20)6-9-21(3)15-10-14(12-23)16(24)11-17(15)25-13-19(21)22/h10-12,18-19,24H,5-9,13H2,1-4H3
InChIKeyQAGDSPZVMARPMB-UHFFFAOYSA-N
XLogP5.81
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.55
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 8-hydroxy-1,1,4a,10b-tetramethyl-2,3,4,4b,5,11,12,12a-octahydronaphtho[1,2-c]thiochromene-9-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4aS,4bR,10bR,12aS)-1,1,4a,10b-tetramethyl-2,3,4,4b,5,11,12,12a-octahydronaphtho[1,2-c]thiochromen-8-ol;bis((4aS,4bR,10bR,12aS)-1,1,4a,10b-tetramethyl-6,6-dioxo-2,3,4,4b,5,11,12,12a-octahydronaphtho[1,2-c]thiochromen-8-ol)
CID 158918229
1,1,4a,10b-tetramethyl-2,3,4,4b,5,11,12,12a-octahydronaphtho[1,2-c]chromene-7,9-diol
CID 75986837
(4aS,4bR,10bR,12aS)-8-methoxy-1,1,4a,10,10b-pentamethyl-2,3,4,4b,5,11,12,12a-octahydronaphtho[1,2-c]thiochromene
CID 53241984
8-methoxy-1,1,4a,10,10b-pentamethyl-2,3,4,4b,5,11,12,12a-octahydronaphtho[1,2-c]thiochromene
CID 75987508
(4aS,6aS)-4,4,6a,11b-tetramethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-9-ol
CID 143597170
methyl 2,6,6,10-tetramethyl-14-thiatetracyclo[8.6.0.02,7.011,15]hexadeca-11(15),12-diene-13-carboxylate
CID 23265588
(4aS,4bR,10bR,12aS)-8-hydroxy-1,1,4a,10b-tetramethyl-6-oxo-2,3,4,4b,5,11,12,12a-octahydronaphtho[1,2-c]thiochromene-9-carboxylic acid
CID 58294800
(4aR,6aS,6aR,6bR,14aS,14bR)-4,4,6a,6a,10,14b-hexamethyl-1,2,3,4a,5,6,6b,7,8,13,14,14a-dodecahydropicene
CID 162907534
(4bS)-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthrene-2,3-diol
CID 24746671
(4bS,10aR)-4b,8,8,10a-tetramethyl-1-methylidene-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-one
CID 135049419
(1R,4R,9R,10S,13R,14R)-14-hydroxy-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadecan-15-one
CID 102331307
1-[(9aS,9bR)-3a,6,6,9a-tetramethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-2-yl]ethanone
CID 59886602

Frequently Asked Questions

What is the IUPAC name of 8-hydroxy-1,1,4a,10b-tetramethyl-2,3,4,4b,5,11,12,12a-octahydronaphtho[1,2-c]thiochromene-9-carbaldehyde?
The IUPAC name of 8-hydroxy-1,1,4a,10b-tetramethyl-2,3,4,4b,5,11,12,12a-octahydronaphtho[1,2-c]thiochromene-9-carbaldehyde (CID 76744394) is 8-hydroxy-1,1,4a,10b-tetramethyl-2,3,4,4b,5,11,12,12a-octahydronaphtho[1,2-c]thiochromene-9-carbaldehyde.
What is the SMILES notation for 8-hydroxy-1,1,4a,10b-tetramethyl-2,3,4,4b,5,11,12,12a-octahydronaphtho[1,2-c]thiochromene-9-carbaldehyde?
The canonical SMILES for 8-hydroxy-1,1,4a,10b-tetramethyl-2,3,4,4b,5,11,12,12a-octahydronaphtho[1,2-c]thiochromene-9-carbaldehyde is CC1(C)CCCC2(C)C1CCC1(C)c3cc(C=O)c(O)cc3SCC12.
What is the InChIKey of 8-hydroxy-1,1,4a,10b-tetramethyl-2,3,4,4b,5,11,12,12a-octahydronaphtho[1,2-c]thiochromene-9-carbaldehyde?
The InChIKey is QAGDSPZVMARPMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30O2S/c1-20(2)7-5-8-22(4)18(20)6-9-21(3)15-10-14(12-23)16(24)11-17(15)25-13-19(21)22/h10-12,18-19,24H,5-9,13H2,1-4H3.
What are the key properties of 8-hydroxy-1,1,4a,10b-tetramethyl-2,3,4,4b,5,11,12,12a-octahydronaphtho[1,2-c]thiochromene-9-carbaldehyde?
8-hydroxy-1,1,4a,10b-tetramethyl-2,3,4,4b,5,11,12,12a-octahydronaphtho[1,2-c]thiochromene-9-carbaldehyde has a molecular weight of 358.55 g/mol, XLogP of 5.81, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-hydroxy-1,1,4a,10b-tetramethyl-2,3,4,4b,5,11,12,12a-octahydronaphtho[1,2-c]thiochromene-9-carbaldehyde is sourced from PubChem (CID 76744394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).