methyl (3R,4aR,6aR,12aR,12bS)-3,11-dihydroxy-4,4,6a,12b-tetramethyl-1,2,3,4a,5,6,12,12a-octahydrobenzo[a]xanthene-9-carboxylate

C23H32O5 — CID 11246229

IUPACmethyl (3R,4aR,6aR,12aR,12bS)-3,11-dihydroxy-4,4,6a,12b-tetramethyl-1,2,3,4a,5,6,12,12a-octahydrobenzo[a]xanthene-9-carboxylate
SMILESCOC(=O)c1cc(O)c2c(c1)O[C@]1(C)CC[C@H]3C(C)(C)[C@H](O)CC[C@]3(C)[C@H]1C2
InChIInChI=1S/C23H32O5/c1-21(2)17-6-9-23(4)18(22(17,3)8-7-19(21)25)12-14-15(24)10-13(20(26)27-5)11-16(14)28-23/h10-11,17-19,24-25H,6-9,12H2,1-5H3/t17-,18+,19+,22-,23+/m0/s1
InChIKeyHHILEXGUMFEBEW-ASXKRPDZSA-N
MW388.50 g/mol
LogP4.09
Rot. Bonds1

About methyl (3R,4aR,6aR,12aR,12bS)-3,11-dihydroxy-4,4,6a,12b-tetramethyl-1,2,3,4a,5,6,12,12a-octahydrobenzo[a]xanthene-9-carboxylate

methyl (3R,4aR,6aR,12aR,12bS)-3,11-dihydroxy-4,4,6a,12b-tetramethyl-1,2,3,4a,5,6,12,12a-octahydrobenzo[a]xanthene-9-carboxylate (PubChem CID 11246229) has the molecular formula C23H32O5 and a molecular weight of 388.50 g/mol. Its IUPAC name is methyl (3R,4aR,6aR,12aR,12bS)-3,11-dihydroxy-4,4,6a,12b-tetramethyl-1,2,3,4a,5,6,12,12a-octahydrobenzo[a]xanthene-9-carboxylate.

Molecular Properties

Compound Namemethyl (3R,4aR,6aR,12aR,12bS)-3,11-dihydroxy-4,4,6a,12b-tetramethyl-1,2,3,4a,5,6,12,12a-octahydrobenzo[a]xanthene-9-carboxylate
PubChem CID11246229
Molecular FormulaC23H32O5
Molecular Weight388.50 g/mol
Exact Mass388.22
IUPAC Namemethyl (3R,4aR,6aR,12aR,12bS)-3,11-dihydroxy-4,4,6a,12b-tetramethyl-1,2,3,4a,5,6,12,12a-octahydrobenzo[a]xanthene-9-carboxylate
SMILESCOC(=O)c1cc(O)c2c(c1)O[C@]1(C)CC[C@H]3C(C)(C)[C@H](O)CC[C@]3(C)[C@H]1C2
InChIInChI=1S/C23H32O5/c1-21(2)17-6-9-23(4)18(22(17,3)8-7-19(21)25)12-14-15(24)10-13(20(26)27-5)11-16(14)28-23/h10-11,17-19,24-25H,6-9,12H2,1-5H3/t17-,18+,19+,22-,23+/m0/s1
InChIKeyHHILEXGUMFEBEW-ASXKRPDZSA-N
XLogP4.09
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.50
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl (3R,4aR,6aR,12aR,12bS)-3,11-dihydroxy-4,4,6a,12b-tetramethyl-1,2,3,4a,5,6,12,12a-octahydrobenzo[a]xanthene-9-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (3R,4aR,6aR,12aR,12bS)-3,11-dihydroxy-4,4,6a,12b-tetramethyl-1,2,3,4a,5,6,12,12a-octahydrobenzo[a]xanthene-9-carboxylate?
The IUPAC name of methyl (3R,4aR,6aR,12aR,12bS)-3,11-dihydroxy-4,4,6a,12b-tetramethyl-1,2,3,4a,5,6,12,12a-octahydrobenzo[a]xanthene-9-carboxylate (CID 11246229) is methyl (3R,4aR,6aR,12aR,12bS)-3,11-dihydroxy-4,4,6a,12b-tetramethyl-1,2,3,4a,5,6,12,12a-octahydrobenzo[a]xanthene-9-carboxylate.
What is the SMILES notation for methyl (3R,4aR,6aR,12aR,12bS)-3,11-dihydroxy-4,4,6a,12b-tetramethyl-1,2,3,4a,5,6,12,12a-octahydrobenzo[a]xanthene-9-carboxylate?
The canonical SMILES for methyl (3R,4aR,6aR,12aR,12bS)-3,11-dihydroxy-4,4,6a,12b-tetramethyl-1,2,3,4a,5,6,12,12a-octahydrobenzo[a]xanthene-9-carboxylate is COC(=O)c1cc(O)c2c(c1)O[C@]1(C)CC[C@H]3C(C)(C)[C@H](O)CC[C@]3(C)[C@H]1C2.
What is the InChIKey of methyl (3R,4aR,6aR,12aR,12bS)-3,11-dihydroxy-4,4,6a,12b-tetramethyl-1,2,3,4a,5,6,12,12a-octahydrobenzo[a]xanthene-9-carboxylate?
The InChIKey is HHILEXGUMFEBEW-ASXKRPDZSA-N. The full InChI is InChI=1S/C23H32O5/c1-21(2)17-6-9-23(4)18(22(17,3)8-7-19(21)25)12-14-15(24)10-13(20(26)27-5)11-16(14)28-23/h10-11,17-19,24-25H,6-9,12H2,1-5H3/t17-,18+,19+,22-,23+/m0/s1.
What are the key properties of methyl (3R,4aR,6aR,12aR,12bS)-3,11-dihydroxy-4,4,6a,12b-tetramethyl-1,2,3,4a,5,6,12,12a-octahydrobenzo[a]xanthene-9-carboxylate?
methyl (3R,4aR,6aR,12aR,12bS)-3,11-dihydroxy-4,4,6a,12b-tetramethyl-1,2,3,4a,5,6,12,12a-octahydrobenzo[a]xanthene-9-carboxylate has a molecular weight of 388.50 g/mol, XLogP of 4.09, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,4aR,6aR,12aR,12bS)-3,11-dihydroxy-4,4,6a,12b-tetramethyl-1,2,3,4a,5,6,12,12a-octahydrobenzo[a]xanthene-9-carboxylate is sourced from PubChem (CID 11246229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).