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

C23H32O6 — CID 72821411

IUPACmethyl 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
SMILESCOC(=O)C1c2ccoc2CC2C1CCC1(O)C(C)(C)CCC(OC(C)=O)C21C
InChIInChI=1S/C23H32O6/c1-13(24)29-18-7-9-21(2,3)23(26)10-6-14-16(22(18,23)4)12-17-15(8-11-28-17)19(14)20(25)27-5/h8,11,14,16,18-19,26H,6-7,9-10,12H2,1-5H3
InChIKeyYKYVQVVITOKCCL-UHFFFAOYSA-N
MW404.50 g/mol
LogP3.61
Rot. Bonds2

About 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

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 (PubChem CID 72821411) has the molecular formula C23H32O6 and a molecular weight of 404.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID72821411
Molecular FormulaC23H32O6
Molecular Weight404.50 g/mol
Exact Mass404.22
IUPAC Namemethyl 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
SMILESCOC(=O)C1c2ccoc2CC2C1CCC1(O)C(C)(C)CCC(OC(C)=O)C21C
InChIInChI=1S/C23H32O6/c1-13(24)29-18-7-9-21(2,3)23(26)10-6-14-16(22(18,23)4)12-17-15(8-11-28-17)19(14)20(25)27-5/h8,11,14,16,18-19,26H,6-7,9-10,12H2,1-5H3
InChIKeyYKYVQVVITOKCCL-UHFFFAOYSA-N
XLogP3.61
TPSA85.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.50
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

[(1R,8S,11S,13S,17S,18S,19R)-13-hydroxy-14,14,18-trimethyl-9-oxo-4,10-dioxapentacyclo[9.7.1.03,7.08,19.013,18]nonadeca-3(7),5-dien-17-yl] acetate
CID 162946419
[(1S,8S,11S,13R,18S,19R)-13-hydroxy-14,14,18-trimethyl-9-oxo-4,10-dioxapentacyclo[9.7.1.03,7.08,19.013,18]nonadeca-3(7),5-dien-17-yl] acetate
CID 154790660
[(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
[(1S,4aR,6S,7S,11bS)-4a,6,7-trihydroxy-4,4,7,11b-tetramethyl-1,2,3,5,6,6a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-1-yl] acetate
CID 78210104
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
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
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
[(1S,4aR,5S,6R,6aR,11aS,11bS)-5,6-diacetyloxy-4a-hydroxy-4,4,11b-trimethyl-7-methylidene-1,2,3,5,6,6a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-1-yl] acetate
CID 10457606
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
(6-hydroxy-4,4,7,11b-tetramethyl-1,2,3,4a,5,6,6a,7,11,11a-decahydronaphtho[2,1-f][1]benzofuran-5-yl) acetate
CID 56674204
[4a-hydroxy-4-(hydroxymethyl)-10a-methoxy-4,7,11b-trimethyl-9-oxo-2,3,5,6,6a,7,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-1-yl] acetate
CID 72663717

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)C1c2ccoc2CC2C1CCC1(O)C(C)(C)CCC(OC(C)=O)C21C.
What is the InChIKey of 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?
The InChIKey is YKYVQVVITOKCCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32O6/c1-13(24)29-18-7-9-21(2,3)23(26)10-6-14-16(22(18,23)4)12-17-15(8-11-28-17)19(14)20(25)27-5/h8,11,14,16,18-19,26H,6-7,9-10,12H2,1-5H3.
What are the key properties of 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?
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 has a molecular weight of 404.50 g/mol, XLogP of 3.61, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 72821411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).