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

C22H30O5 — CID 163047545

IUPACmethyl (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
SMILESCOC(=O)[C@@]12CCC[C@@]3([C@@H](OC)OC1)[C@H]1Cc4occc4[C@H](C)[C@@H]1CC[C@@H]23
InChIInChI=1S/C22H30O5/c1-13-14-5-6-18-21(19(23)24-2)8-4-9-22(18,20(25-3)27-12-21)16(14)11-17-15(13)7-10-26-17/h7,10,13-14,16,18,20H,4-6,8-9,11-12H2,1-3H3/t13-,14+,16+,18+,20+,21+,22-/m1/s1
InChIKeyCFHDLAKXWKVAMW-PWFFDWDHSA-N
MW374.48 g/mol
LogP3.91
Rot. Bonds2

About 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

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 (PubChem CID 163047545) has the molecular formula C22H30O5 and a molecular weight of 374.48 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID163047545
Molecular FormulaC22H30O5
Molecular Weight374.48 g/mol
Exact Mass374.21
IUPAC Namemethyl (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
SMILESCOC(=O)[C@@]12CCC[C@@]3([C@@H](OC)OC1)[C@H]1Cc4occc4[C@H](C)[C@@H]1CC[C@@H]23
InChIInChI=1S/C22H30O5/c1-13-14-5-6-18-21(19(23)24-2)8-4-9-22(18,20(25-3)27-12-21)16(14)11-17-15(13)7-10-26-17/h7,10,13-14,16,18,20H,4-6,8-9,11-12H2,1-3H3/t13-,14+,16+,18+,20+,21+,22-/m1/s1
InChIKeyCFHDLAKXWKVAMW-PWFFDWDHSA-N
XLogP3.91
TPSA57.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.48
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

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
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 (1S,2S,4R,9R,10S,13R,14R,17R)-4-hydroxy-17-methoxy-9-methyl-6-oxo-5,16-dioxapentacyclo[12.3.3.01,13.02,10.04,8]icos-7-ene-14-carboxylate
CID 177391618
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
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
(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 (1S,2S,4R,9R,10S,13R,14R,17R)-4-ethoxy-17-hydroxy-9-methyl-6-oxo-5,16-dioxapentacyclo[12.3.3.01,13.02,10.04,8]icos-7-ene-14-carboxylate
CID 139046763
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
[(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
(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
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 (2S,4R,9R,10S,13R,14S,17R)-4,17-diethoxy-15-methoxy-9-methyl-6-oxo-5,16-dioxapentacyclo[12.3.3.01,13.02,10.04,8]icos-7-ene-14-carboxylate
CID 122195851

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)[C@@]12CCC[C@@]3([C@@H](OC)OC1)[C@H]1Cc4occc4[C@H](C)[C@@H]1CC[C@@H]23.
What is the InChIKey of 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?
The InChIKey is CFHDLAKXWKVAMW-PWFFDWDHSA-N. The full InChI is InChI=1S/C22H30O5/c1-13-14-5-6-18-21(19(23)24-2)8-4-9-22(18,20(25-3)27-12-21)16(14)11-17-15(13)7-10-26-17/h7,10,13-14,16,18,20H,4-6,8-9,11-12H2,1-3H3/t13-,14+,16+,18+,20+,21+,22-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 374.48 g/mol, XLogP of 3.91, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 163047545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).