[(6aR,9R,10aR)-1,9-dihydroxy-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-3-yl]-thiophen-2-ylmethanone

C20H22O4S — CID 66552192

IUPAC[(6aR,9R,10aR)-1,9-dihydroxy-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-3-yl]-thiophen-2-ylmethanone
SMILESCC1(C)Oc2cc(C(=O)c3cccs3)cc(O)c2[C@@H]2C[C@H](O)CC[C@H]21
InChIInChI=1S/C20H22O4S/c1-20(2)14-6-5-12(21)10-13(14)18-15(22)8-11(9-16(18)24-20)19(23)17-4-3-7-25-17/h3-4,7-9,12-14,21-22H,5-6,10H2,1-2H3/t12-,13-,14-/m1/s1
InChIKeySLXAGBNQHNNLFG-MGPQQGTHSA-N
MW358.46 g/mol
LogP4.10
Rot. Bonds2

About [(6aR,9R,10aR)-1,9-dihydroxy-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-3-yl]-thiophen-2-ylmethanone

[(6aR,9R,10aR)-1,9-dihydroxy-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-3-yl]-thiophen-2-ylmethanone (PubChem CID 66552192) has the molecular formula C20H22O4S and a molecular weight of 358.46 g/mol. Its IUPAC name is [(6aR,9R,10aR)-1,9-dihydroxy-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-3-yl]-thiophen-2-ylmethanone.

Molecular Properties

Compound Name[(6aR,9R,10aR)-1,9-dihydroxy-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-3-yl]-thiophen-2-ylmethanone
PubChem CID66552192
Molecular FormulaC20H22O4S
Molecular Weight358.46 g/mol
Exact Mass358.12
IUPAC Name[(6aR,9R,10aR)-1,9-dihydroxy-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-3-yl]-thiophen-2-ylmethanone
SMILESCC1(C)Oc2cc(C(=O)c3cccs3)cc(O)c2[C@@H]2C[C@H](O)CC[C@H]21
InChIInChI=1S/C20H22O4S/c1-20(2)14-6-5-12(21)10-13(14)18-15(22)8-11(9-16(18)24-20)19(23)17-4-3-7-25-17/h3-4,7-9,12-14,21-22H,5-6,10H2,1-2H3/t12-,13-,14-/m1/s1
InChIKeySLXAGBNQHNNLFG-MGPQQGTHSA-N
XLogP4.10
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.46
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [(6aR,9R,10aR)-1,9-dihydroxy-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-3-yl]-thiophen-2-ylmethanone with MolForge

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Related Compounds

[(6aR,9R,10aR)-1,9-dihydroxy-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-3-yl]-phenylmethanone
CID 66552918
[(6aR,9R,10aR)-1,9-dihydroxy-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-3-yl]-(1H-indol-3-yl)methanone
CID 66552306
2-[(6aR,9R,10aR)-1,9-dihydroxy-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-3-yl]-2-methylheptanoic acid
CID 121283223
(6aR,9R,10aR)-6,6-dimethyl-3-(2-methylnonan-2-yl)-6a,7,8,9,10,10a-hexahydrobenzo[c]chromene-1,9-diol
CID 156558015
(6aR,10aR)-3,6,6,9-tetramethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-1-ol
CID 175224413
(6aS,9S,10aS)-6,6,9-trimethyl-3-[(E)-2-phenylethenyl]-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-1-ol
CID 10089121
N-[(3S,4R)-6-acetyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]thiophene-2-carboxamide
CID 70171989
[(6aR,9R,10aR)-1,9-bis(methoxymethoxy)-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-3-yl]-pyridin-3-ylmethanone
CID 66552067
N-[(6aR,10aR)-1-hydroxy-6,6-dimethyl-3-(3-methyloctan-2-yl)-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-9-yl]acetamide
CID 57244821
N-[(9S)-1-hydroxy-6,6-dimethyl-3-(3-methyloctan-2-yl)-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-9-yl]acetamide
CID 70587518
(7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)-thiophen-2-ylmethanone
CID 10757665
[4-(methoxymethyl)-3-methylphenyl]-thiophen-2-ylmethanone
CID 66635446

Frequently Asked Questions

What is the IUPAC name of [(6aR,9R,10aR)-1,9-dihydroxy-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-3-yl]-thiophen-2-ylmethanone?
The IUPAC name of [(6aR,9R,10aR)-1,9-dihydroxy-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-3-yl]-thiophen-2-ylmethanone (CID 66552192) is [(6aR,9R,10aR)-1,9-dihydroxy-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-3-yl]-thiophen-2-ylmethanone.
What is the SMILES notation for [(6aR,9R,10aR)-1,9-dihydroxy-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-3-yl]-thiophen-2-ylmethanone?
The canonical SMILES for [(6aR,9R,10aR)-1,9-dihydroxy-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-3-yl]-thiophen-2-ylmethanone is CC1(C)Oc2cc(C(=O)c3cccs3)cc(O)c2[C@@H]2C[C@H](O)CC[C@H]21.
What is the InChIKey of [(6aR,9R,10aR)-1,9-dihydroxy-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-3-yl]-thiophen-2-ylmethanone?
The InChIKey is SLXAGBNQHNNLFG-MGPQQGTHSA-N. The full InChI is InChI=1S/C20H22O4S/c1-20(2)14-6-5-12(21)10-13(14)18-15(22)8-11(9-16(18)24-20)19(23)17-4-3-7-25-17/h3-4,7-9,12-14,21-22H,5-6,10H2,1-2H3/t12-,13-,14-/m1/s1.
What are the key properties of [(6aR,9R,10aR)-1,9-dihydroxy-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-3-yl]-thiophen-2-ylmethanone?
[(6aR,9R,10aR)-1,9-dihydroxy-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-3-yl]-thiophen-2-ylmethanone has a molecular weight of 358.46 g/mol, XLogP of 4.10, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(6aR,9R,10aR)-1,9-dihydroxy-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-3-yl]-thiophen-2-ylmethanone is sourced from PubChem (CID 66552192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).