(8-methoxy-12a-methyl-1,2,4,4a,5,6,11,12-octahydronaphtho[1,2-h]isothiochromen-1-yl) acetate

C21H26O3S — CID 5255817

IUPAC(8-methoxy-12a-methyl-1,2,4,4a,5,6,11,12-octahydronaphtho[1,2-h]isothiochromen-1-yl) acetate
SMILESCOc1ccc2c(c1)CCC1=C2CCC2(C)C(OC(C)=O)CSCC12
InChIInChI=1S/C21H26O3S/c1-13(22)24-20-12-25-11-19-18-6-4-14-10-15(23-3)5-7-16(14)17(18)8-9-21(19,20)2/h5,7,10,19-20H,4,6,8-9,11-12H2,1-3H3
InChIKeyZWEYNXQHENMKBR-UHFFFAOYSA-N
MW358.50 g/mol
LogP4.49
Rot. Bonds2

About (8-methoxy-12a-methyl-1,2,4,4a,5,6,11,12-octahydronaphtho[1,2-h]isothiochromen-1-yl) acetate

(8-methoxy-12a-methyl-1,2,4,4a,5,6,11,12-octahydronaphtho[1,2-h]isothiochromen-1-yl) acetate (PubChem CID 5255817) has the molecular formula C21H26O3S and a molecular weight of 358.50 g/mol. Its IUPAC name is (8-methoxy-12a-methyl-1,2,4,4a,5,6,11,12-octahydronaphtho[1,2-h]isothiochromen-1-yl) acetate.

Molecular Properties

Compound Name(8-methoxy-12a-methyl-1,2,4,4a,5,6,11,12-octahydronaphtho[1,2-h]isothiochromen-1-yl) acetate
PubChem CID5255817
Molecular FormulaC21H26O3S
Molecular Weight358.50 g/mol
Exact Mass358.16
IUPAC Name(8-methoxy-12a-methyl-1,2,4,4a,5,6,11,12-octahydronaphtho[1,2-h]isothiochromen-1-yl) acetate
SMILESCOc1ccc2c(c1)CCC1=C2CCC2(C)C(OC(C)=O)CSCC12
InChIInChI=1S/C21H26O3S/c1-13(22)24-20-12-25-11-19-18-6-4-14-10-15(23-3)5-7-16(14)17(18)8-9-21(19,20)2/h5,7,10,19-20H,4,6,8-9,11-12H2,1-3H3
InChIKeyZWEYNXQHENMKBR-UHFFFAOYSA-N
XLogP4.49
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.50
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3-methoxy-13-methyl-6,7,11,12,16,17-hexahydrocyclopenta[a]phenanthren-17-yl) acetate
CID 2983398
[(13S,17R)-3-methoxy-13-methyl-6,7,11,12,16,17-hexahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 1258673
[(2S,4S,6R,7S)-14-methoxy-7-methyl-6-pentacyclo[8.8.0.02,4.02,7.011,16]octadeca-1(10),11(16),12,14-tetraenyl] acetate
CID 15454765
[(3S,3aR)-8-methoxy-3a-methyl-3,4,5,10-tetrahydro-2H-cyclopenta[a]fluoren-3-yl] acetate
CID 1380998
[(3R,3aR)-3a-ethyl-8-methoxy-3,4,5,10-tetrahydro-2H-cyclopenta[a]fluoren-3-yl] acetate
CID 1256888
(13R,14S,17S)-3-methoxy-13-propan-2-yl-6,7,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-ol
CID 101123775
[(7S,13R,17S)-3-methoxy-7,13-dimethyl-6,7,11,12,16,17-hexahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 93339054
(13R,14S)-3-methoxy-13-propan-2-yl-7,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-one
CID 54537119
[(13R,17S)-3-acetyloxy-13-ethyl-6,7,11,12,16,17-hexahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 40654441
[(1R,13S,14S)-7-methoxy-1,14-dimethyl-17-oxo-14-tetracyclo[11.3.1.02,11.05,10]heptadeca-2(11),5(10),6,8-tetraenyl] acetate
CID 98504570
[(13S,14R,17R)-3-methoxy-13-methyl-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 7366945
(7-methoxy-4,11a-dimethyl-2,4,10,11-tetrahydro-1H-indeno[4,5-c]chromen-1-yl) acetate
CID 2983984

Frequently Asked Questions

What is the IUPAC name of (8-methoxy-12a-methyl-1,2,4,4a,5,6,11,12-octahydronaphtho[1,2-h]isothiochromen-1-yl) acetate?
The IUPAC name of (8-methoxy-12a-methyl-1,2,4,4a,5,6,11,12-octahydronaphtho[1,2-h]isothiochromen-1-yl) acetate (CID 5255817) is (8-methoxy-12a-methyl-1,2,4,4a,5,6,11,12-octahydronaphtho[1,2-h]isothiochromen-1-yl) acetate.
What is the SMILES notation for (8-methoxy-12a-methyl-1,2,4,4a,5,6,11,12-octahydronaphtho[1,2-h]isothiochromen-1-yl) acetate?
The canonical SMILES for (8-methoxy-12a-methyl-1,2,4,4a,5,6,11,12-octahydronaphtho[1,2-h]isothiochromen-1-yl) acetate is COc1ccc2c(c1)CCC1=C2CCC2(C)C(OC(C)=O)CSCC12.
What is the InChIKey of (8-methoxy-12a-methyl-1,2,4,4a,5,6,11,12-octahydronaphtho[1,2-h]isothiochromen-1-yl) acetate?
The InChIKey is ZWEYNXQHENMKBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O3S/c1-13(22)24-20-12-25-11-19-18-6-4-14-10-15(23-3)5-7-16(14)17(18)8-9-21(19,20)2/h5,7,10,19-20H,4,6,8-9,11-12H2,1-3H3.
What are the key properties of (8-methoxy-12a-methyl-1,2,4,4a,5,6,11,12-octahydronaphtho[1,2-h]isothiochromen-1-yl) acetate?
(8-methoxy-12a-methyl-1,2,4,4a,5,6,11,12-octahydronaphtho[1,2-h]isothiochromen-1-yl) acetate has a molecular weight of 358.50 g/mol, XLogP of 4.49, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8-methoxy-12a-methyl-1,2,4,4a,5,6,11,12-octahydronaphtho[1,2-h]isothiochromen-1-yl) acetate is sourced from PubChem (CID 5255817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).