[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] (1R,4aR,9bS)-4-hydroxy-7,9-dimethoxy-1-propan-2-yl-1,2,4a,9b-tetrahydrodibenzofuran-3-carboxylate

C28H40O6 — CID 134940348

IUPAC[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] (1R,4aR,9bS)-4-hydroxy-7,9-dimethoxy-1-propan-2-yl-1,2,4a,9b-tetrahydrodibenzofuran-3-carboxylate
SMILESCOc1cc(OC)c2c(c1)O[C@H]1C(O)=C(C(=O)O[C@H]3C[C@@H](C)CC[C@@H]3C(C)C)C[C@H](C(C)C)[C@@H]21
InChIInChI=1S/C28H40O6/c1-14(2)18-9-8-16(5)10-21(18)34-28(30)20-13-19(15(3)4)24-25-22(32-7)11-17(31-6)12-23(25)33-27(24)26(20)29/h11-12,14-16,18-19,21,24,27,29H,8-10,13H2,1-7H3/t16-,18+,19+,21-,24-,27+/m0/s1
InChIKeyQLWFOBIEJLTACK-JXTFBYOSSA-N
MW472.62 g/mol
LogP6.04
Rot. Bonds6

About [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] (1R,4aR,9bS)-4-hydroxy-7,9-dimethoxy-1-propan-2-yl-1,2,4a,9b-tetrahydrodibenzofuran-3-carboxylate

[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] (1R,4aR,9bS)-4-hydroxy-7,9-dimethoxy-1-propan-2-yl-1,2,4a,9b-tetrahydrodibenzofuran-3-carboxylate (PubChem CID 134940348) has the molecular formula C28H40O6 and a molecular weight of 472.62 g/mol. Its IUPAC name is [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] (1R,4aR,9bS)-4-hydroxy-7,9-dimethoxy-1-propan-2-yl-1,2,4a,9b-tetrahydrodibenzofuran-3-carboxylate.

Molecular Properties

Compound Name[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] (1R,4aR,9bS)-4-hydroxy-7,9-dimethoxy-1-propan-2-yl-1,2,4a,9b-tetrahydrodibenzofuran-3-carboxylate
PubChem CID134940348
Molecular FormulaC28H40O6
Molecular Weight472.62 g/mol
Exact Mass472.28
IUPAC Name[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] (1R,4aR,9bS)-4-hydroxy-7,9-dimethoxy-1-propan-2-yl-1,2,4a,9b-tetrahydrodibenzofuran-3-carboxylate
SMILESCOc1cc(OC)c2c(c1)O[C@H]1C(O)=C(C(=O)O[C@H]3C[C@@H](C)CC[C@@H]3C(C)C)C[C@H](C(C)C)[C@@H]21
InChIInChI=1S/C28H40O6/c1-14(2)18-9-8-16(5)10-21(18)34-28(30)20-13-19(15(3)4)24-25-22(32-7)11-17(31-6)12-23(25)33-27(24)26(20)29/h11-12,14-16,18-19,21,24,27,29H,8-10,13H2,1-7H3/t16-,18+,19+,21-,24-,27+/m0/s1
InChIKeyQLWFOBIEJLTACK-JXTFBYOSSA-N
XLogP6.04
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.62
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] (1R,4aR,9bS)-4-hydroxy-7,9-dimethoxy-1-propan-2-yl-1,2,4a,9b-tetrahydrodibenzofuran-3-carboxylate with MolForge

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Related Compounds

(1R,3aR,8bS)-6,8-dimethoxy-1-propan-2-yl-1,2,3a,8b-tetrahydrocyclopenta[b][1]benzofuran-3-one
CID 11311922
bis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] naphthalene-2,3-dicarboxylate
CID 10390964
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] N-(2-methoxyphenyl)-N-methylcarbamate
CID 58534396
(5-methyl-2-propan-2-ylcyclohexyl) 2-aminobenzoate
CID 8633
[(1R)-5-methyl-2-propan-2-ylcyclohexyl] benzoate
CID 12641355
[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] benzoate
CID 11086510
(5-methyl-2-propan-2-ylcyclohexyl) 2-chlorobenzoate
CID 71594437
(5-methyl-2-propan-2-ylcyclohexyl) 3-amino-2-methylbenzoate
CID 63446666
[(3R)-3-tert-butyl-4-methoxy-3-oxo-2H-1,3λ5-benzoxaphosphol-6-yl] [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] carbonate
CID 139125423
methyl 3-[3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxycarbonylnaphthalen-2-yl]naphthalene-2-carboxylate
CID 58719298
[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 3,5-dibromobenzoate
CID 102461215
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(2-methoxynaphthalen-1-yl)-3,4,5,6-tetraphenylbenzoate
CID 46184796

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] (1R,4aR,9bS)-4-hydroxy-7,9-dimethoxy-1-propan-2-yl-1,2,4a,9b-tetrahydrodibenzofuran-3-carboxylate?
The IUPAC name of [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] (1R,4aR,9bS)-4-hydroxy-7,9-dimethoxy-1-propan-2-yl-1,2,4a,9b-tetrahydrodibenzofuran-3-carboxylate (CID 134940348) is [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] (1R,4aR,9bS)-4-hydroxy-7,9-dimethoxy-1-propan-2-yl-1,2,4a,9b-tetrahydrodibenzofuran-3-carboxylate.
What is the SMILES notation for [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] (1R,4aR,9bS)-4-hydroxy-7,9-dimethoxy-1-propan-2-yl-1,2,4a,9b-tetrahydrodibenzofuran-3-carboxylate?
The canonical SMILES for [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] (1R,4aR,9bS)-4-hydroxy-7,9-dimethoxy-1-propan-2-yl-1,2,4a,9b-tetrahydrodibenzofuran-3-carboxylate is COc1cc(OC)c2c(c1)O[C@H]1C(O)=C(C(=O)O[C@H]3C[C@@H](C)CC[C@@H]3C(C)C)C[C@H](C(C)C)[C@@H]21.
What is the InChIKey of [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] (1R,4aR,9bS)-4-hydroxy-7,9-dimethoxy-1-propan-2-yl-1,2,4a,9b-tetrahydrodibenzofuran-3-carboxylate?
The InChIKey is QLWFOBIEJLTACK-JXTFBYOSSA-N. The full InChI is InChI=1S/C28H40O6/c1-14(2)18-9-8-16(5)10-21(18)34-28(30)20-13-19(15(3)4)24-25-22(32-7)11-17(31-6)12-23(25)33-27(24)26(20)29/h11-12,14-16,18-19,21,24,27,29H,8-10,13H2,1-7H3/t16-,18+,19+,21-,24-,27+/m0/s1.
What are the key properties of [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] (1R,4aR,9bS)-4-hydroxy-7,9-dimethoxy-1-propan-2-yl-1,2,4a,9b-tetrahydrodibenzofuran-3-carboxylate?
[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] (1R,4aR,9bS)-4-hydroxy-7,9-dimethoxy-1-propan-2-yl-1,2,4a,9b-tetrahydrodibenzofuran-3-carboxylate has a molecular weight of 472.62 g/mol, XLogP of 6.04, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] (1R,4aR,9bS)-4-hydroxy-7,9-dimethoxy-1-propan-2-yl-1,2,4a,9b-tetrahydrodibenzofuran-3-carboxylate is sourced from PubChem (CID 134940348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).