methyl (4S,4aS,7R,11bR)-4a-hydroxy-4,7,11b-trimethyl-2,3,5,6,6a,7,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-4-carboxylate

C21H30O4 — CID 163035104

IUPACmethyl (4S,4aS,7R,11bR)-4a-hydroxy-4,7,11b-trimethyl-2,3,5,6,6a,7,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-4-carboxylate
SMILESCOC(=O)[C@@]1(C)CCC[C@]2(C)C3Cc4occc4[C@H](C)C3CC[C@@]12O
InChIInChI=1S/C21H30O4/c1-13-14-6-10-21(23)19(2,8-5-9-20(21,3)18(22)24-4)16(14)12-17-15(13)7-11-25-17/h7,11,13-14,16,23H,5-6,8-10,12H2,1-4H3/t13-,14?,16?,19-,20-,21+/m1/s1
InChIKeyGMCXIFIKPROBFX-SZHBZVLLSA-N
MW346.47 g/mol
LogP4.07
Rot. Bonds1

About methyl (4S,4aS,7R,11bR)-4a-hydroxy-4,7,11b-trimethyl-2,3,5,6,6a,7,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-4-carboxylate

methyl (4S,4aS,7R,11bR)-4a-hydroxy-4,7,11b-trimethyl-2,3,5,6,6a,7,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-4-carboxylate (PubChem CID 163035104) has the molecular formula C21H30O4 and a molecular weight of 346.47 g/mol. Its IUPAC name is methyl (4S,4aS,7R,11bR)-4a-hydroxy-4,7,11b-trimethyl-2,3,5,6,6a,7,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-4-carboxylate.

Molecular Properties

Compound Namemethyl (4S,4aS,7R,11bR)-4a-hydroxy-4,7,11b-trimethyl-2,3,5,6,6a,7,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-4-carboxylate
PubChem CID163035104
Molecular FormulaC21H30O4
Molecular Weight346.47 g/mol
Exact Mass346.21
IUPAC Namemethyl (4S,4aS,7R,11bR)-4a-hydroxy-4,7,11b-trimethyl-2,3,5,6,6a,7,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-4-carboxylate
SMILESCOC(=O)[C@@]1(C)CCC[C@]2(C)C3Cc4occc4[C@H](C)C3CC[C@@]12O
InChIInChI=1S/C21H30O4/c1-13-14-6-10-21(23)19(2,8-5-9-20(21,3)18(22)24-4)16(14)12-17-15(13)7-11-25-17/h7,11,13-14,16,23H,5-6,8-10,12H2,1-4H3/t13-,14?,16?,19-,20-,21+/m1/s1
InChIKeyGMCXIFIKPROBFX-SZHBZVLLSA-N
XLogP4.07
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl (4S,4aS,7R,11bR)-4a-hydroxy-4,7,11b-trimethyl-2,3,5,6,6a,7,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-4-carboxylate with MolForge

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Related Compounds

methyl (4R,4aS,6aS,7S,11aR,11bS)-11b-formyl-4,7-dimethyl-1,2,3,4a,5,6,6a,7,11,11a-decahydronaphtho[2,1-f][1]benzofuran-4-carboxylate
CID 162846323
methyl (4R,4aR,6aS,7R,11aS,11bS)-11b-(acetyloxymethyl)-4,7-dimethyl-1,2,3,4a,5,6,6a,7,11,11a-decahydronaphtho[2,1-f][1]benzofuran-4-carboxylate
CID 122403904
[(1S,4aR,6aS,7R,11aS,11bS)-4a-hydroxy-4,4,7,11b-tetramethyl-2,3,5,6,6a,7,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-1-yl] 3-phenylpropanoate
CID 102502321
methyl (1R,2S,9R,10S,13R,14R,17S)-17-methoxy-9-methyl-5,16-dioxapentacyclo[12.3.3.01,13.02,10.04,8]icosa-4(8),6-diene-14-carboxylate
CID 163047545
methyl 1-acetyloxy-4a-hydroxy-4,4,11b-trimethyl-2,3,5,6,6a,7,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-7-carboxylate
CID 72821411
(4aS,6aR,7R,11aS,11bR)-4,4,7,11b-tetramethyl-1,2,3,4a,5,6,6a,7,11,11a-decahydronaphtho[2,1-f][1]benzofuran
CID 162975531
methyl (2S,9R,10S,13R,17S)-17-(2-hydroxyethoxy)-9-methyl-5,16-dioxapentacyclo[12.3.3.01,13.02,10.04,8]icosa-4(8),6-diene-14-carboxylate
CID 162641674
[(4aR,5R,6R,6aS,7R,11aS,11bR)-4a,5-dihydroxy-4,4,7,11b-tetramethyl-2,3,5,6,6a,7,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-6-yl] 3-phenylprop-2-enoate
CID 162874145
methyl 5,6-diacetyloxy-4,4,11b-trimethyl-1,2,3,4a,5,6,6a,7,11,11a-decahydronaphtho[2,1-f][1]benzofuran-7-carboxylate
CID 162847442
[(3S,4aS,6S,6aS,7R,11aS,11bR)-4a,6-dihydroxy-4,4,7,11b-tetramethyl-2,3,5,6,6a,7,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-3-yl] benzoate
CID 163026211
[(4aR,5R,6R,6aS,7R,11aS,11bR)-4a,6-dihydroxy-4,4,7,11b-tetramethyl-2,3,5,6,6a,7,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-5-yl] 3-phenylprop-2-enoate
CID 3009286
methyl (4aR,5R,6R,6aS,7S,11aS,11bR)-5-acetyloxy-6-hydroxy-4,4,11b-trimethyl-1,2,3,4a,5,6,6a,7,11,11a-decahydronaphtho[2,1-f][1]benzofuran-7-carboxylate
CID 162961826

Frequently Asked Questions

What is the IUPAC name of methyl (4S,4aS,7R,11bR)-4a-hydroxy-4,7,11b-trimethyl-2,3,5,6,6a,7,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-4-carboxylate?
The IUPAC name of methyl (4S,4aS,7R,11bR)-4a-hydroxy-4,7,11b-trimethyl-2,3,5,6,6a,7,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-4-carboxylate (CID 163035104) is methyl (4S,4aS,7R,11bR)-4a-hydroxy-4,7,11b-trimethyl-2,3,5,6,6a,7,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-4-carboxylate.
What is the SMILES notation for methyl (4S,4aS,7R,11bR)-4a-hydroxy-4,7,11b-trimethyl-2,3,5,6,6a,7,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-4-carboxylate?
The canonical SMILES for methyl (4S,4aS,7R,11bR)-4a-hydroxy-4,7,11b-trimethyl-2,3,5,6,6a,7,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-4-carboxylate is COC(=O)[C@@]1(C)CCC[C@]2(C)C3Cc4occc4[C@H](C)C3CC[C@@]12O.
What is the InChIKey of methyl (4S,4aS,7R,11bR)-4a-hydroxy-4,7,11b-trimethyl-2,3,5,6,6a,7,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-4-carboxylate?
The InChIKey is GMCXIFIKPROBFX-SZHBZVLLSA-N. The full InChI is InChI=1S/C21H30O4/c1-13-14-6-10-21(23)19(2,8-5-9-20(21,3)18(22)24-4)16(14)12-17-15(13)7-11-25-17/h7,11,13-14,16,23H,5-6,8-10,12H2,1-4H3/t13-,14?,16?,19-,20-,21+/m1/s1.
What are the key properties of methyl (4S,4aS,7R,11bR)-4a-hydroxy-4,7,11b-trimethyl-2,3,5,6,6a,7,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-4-carboxylate?
methyl (4S,4aS,7R,11bR)-4a-hydroxy-4,7,11b-trimethyl-2,3,5,6,6a,7,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-4-carboxylate has a molecular weight of 346.47 g/mol, XLogP of 4.07, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S,4aS,7R,11bR)-4a-hydroxy-4,7,11b-trimethyl-2,3,5,6,6a,7,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-4-carboxylate is sourced from PubChem (CID 163035104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).