methyl (1S,10S,12R,17S)-9,9-dimethyl-8,14,18-trioxatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-triene-4-carboxylate

C19H24O5 — CID 110160360

IUPACmethyl (1S,10S,12R,17S)-9,9-dimethyl-8,14,18-trioxatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-triene-4-carboxylate
SMILESCOC(=O)c1ccc2c(c1)[C@H]1O[C@H]3CCOC[C@H]3C[C@@H]1C(C)(C)O2
InChIInChI=1S/C19H24O5/c1-19(2)14-9-12-10-22-7-6-15(12)23-17(14)13-8-11(18(20)21-3)4-5-16(13)24-19/h4-5,8,12,14-15,17H,6-7,9-10H2,1-3H3/t12-,14+,15+,17-/m1/s1
InChIKeyLDJZLDUECFHXKU-VWNJHIHFSA-N
MW332.40 g/mol
LogP3.13
Rot. Bonds1

About methyl (1S,10S,12R,17S)-9,9-dimethyl-8,14,18-trioxatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-triene-4-carboxylate

methyl (1S,10S,12R,17S)-9,9-dimethyl-8,14,18-trioxatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-triene-4-carboxylate (PubChem CID 110160360) has the molecular formula C19H24O5 and a molecular weight of 332.40 g/mol. Its IUPAC name is methyl (1S,10S,12R,17S)-9,9-dimethyl-8,14,18-trioxatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-triene-4-carboxylate.

Molecular Properties

Compound Namemethyl (1S,10S,12R,17S)-9,9-dimethyl-8,14,18-trioxatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-triene-4-carboxylate
PubChem CID110160360
Molecular FormulaC19H24O5
Molecular Weight332.40 g/mol
Exact Mass332.16
IUPAC Namemethyl (1S,10S,12R,17S)-9,9-dimethyl-8,14,18-trioxatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-triene-4-carboxylate
SMILESCOC(=O)c1ccc2c(c1)[C@H]1O[C@H]3CCOC[C@H]3C[C@@H]1C(C)(C)O2
InChIInChI=1S/C19H24O5/c1-19(2)14-9-12-10-22-7-6-15(12)23-17(14)13-8-11(18(20)21-3)4-5-16(13)24-19/h4-5,8,12,14-15,17H,6-7,9-10H2,1-3H3/t12-,14+,15+,17-/m1/s1
InChIKeyLDJZLDUECFHXKU-VWNJHIHFSA-N
XLogP3.13
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl (1S,10S,12R,17S)-9,9-dimethyl-8,14,18-trioxatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-triene-4-carboxylate with MolForge

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Related Compounds

methyl (2R,4aS,10bS)-2-[(4-fluorophenyl)methyl]-5,5-dimethyl-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-9-carboxylate
CID 110146097
methyl (1S,9S)-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylate
CID 7386353
4-[(1S,10S,12R,17S)-5-methoxy-9,9-dimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-triene-14-carbonyl]benzoic acid
CID 110147799
2-[(1R,10R,12R,17R)-4-chloro-9,9-dimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-14-yl]acetic acid
CID 110147553
methyl (3S,4R)-3-hydroxy-4-[(2S)-2-(hydroxymethyl)-5-oxopyrrolidin-1-yl]-2,2-dimethyl-3,4-dihydrochromene-6-carboxylate
CID 57158233
2-[2-[(1R,10R,12S,17R)-9,9-dimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2,4,6-trien-14-yl]-2-oxoethoxy]acetic acid
CID 110160232
3-[[2-[(1R,10R,12R,17R)-9,9-dimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2,4,6-trien-14-yl]acetyl]amino]benzoic acid
CID 110147946
(2S,3R,4aS,10bS)-2-ethyl-5,5-dimethyl-3-(4-methylphenyl)-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-9-carboxylic acid
CID 175660101
1-[(1aS,7bR)-2,2-dimethyl-1a,7b-dihydrooxireno[2,3-c]chromen-6-yl]ethanone
CID 129383166
methyl (1R,9R)-10-ethyl-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylate
CID 7246359
N-[(2R)-1-[(1R,10R,12S,17R)-5-methoxy-9,9-dimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-14-yl]-1-oxopropan-2-yl]acetamide
CID 110144395
methyl 4-amino-3-(oxolan-3-yloxy)benzoate
CID 59360023

Frequently Asked Questions

What is the IUPAC name of methyl (1S,10S,12R,17S)-9,9-dimethyl-8,14,18-trioxatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-triene-4-carboxylate?
The IUPAC name of methyl (1S,10S,12R,17S)-9,9-dimethyl-8,14,18-trioxatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-triene-4-carboxylate (CID 110160360) is methyl (1S,10S,12R,17S)-9,9-dimethyl-8,14,18-trioxatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-triene-4-carboxylate.
What is the SMILES notation for methyl (1S,10S,12R,17S)-9,9-dimethyl-8,14,18-trioxatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-triene-4-carboxylate?
The canonical SMILES for methyl (1S,10S,12R,17S)-9,9-dimethyl-8,14,18-trioxatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-triene-4-carboxylate is COC(=O)c1ccc2c(c1)[C@H]1O[C@H]3CCOC[C@H]3C[C@@H]1C(C)(C)O2.
What is the InChIKey of methyl (1S,10S,12R,17S)-9,9-dimethyl-8,14,18-trioxatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-triene-4-carboxylate?
The InChIKey is LDJZLDUECFHXKU-VWNJHIHFSA-N. The full InChI is InChI=1S/C19H24O5/c1-19(2)14-9-12-10-22-7-6-15(12)23-17(14)13-8-11(18(20)21-3)4-5-16(13)24-19/h4-5,8,12,14-15,17H,6-7,9-10H2,1-3H3/t12-,14+,15+,17-/m1/s1.
What are the key properties of methyl (1S,10S,12R,17S)-9,9-dimethyl-8,14,18-trioxatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-triene-4-carboxylate?
methyl (1S,10S,12R,17S)-9,9-dimethyl-8,14,18-trioxatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-triene-4-carboxylate has a molecular weight of 332.40 g/mol, XLogP of 3.13, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,10S,12R,17S)-9,9-dimethyl-8,14,18-trioxatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-triene-4-carboxylate is sourced from PubChem (CID 110160360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).