methyl (3aR,7aR)-4-[(1R,2R)-1-acetyloxy-2-methylbutyl]-6-[[(3R,4S,6R)-6-methoxy-3,4,5-trimethyloxan-2-yl]methoxy]-2-oxo-3a,4,7,7a-tetrahydro-3H-furo[3,2-c]pyran-6-carboxylate

C26H42O10 — CID 58153225

IUPACmethyl (3aR,7aR)-4-[(1R,2R)-1-acetyloxy-2-methylbutyl]-6-[[(3R,4S,6R)-6-methoxy-3,4,5-trimethyloxan-2-yl]methoxy]-2-oxo-3a,4,7,7a-tetrahydro-3H-furo[3,2-c]pyran-6-carboxylate
SMILESCC[C@@H](C)[C@@H](OC(C)=O)C1OC(OCC2O[C@@H](OC)C(C)[C@@H](C)[C@H]2C)(C(=O)OC)C[C@H]2OC(=O)C[C@@H]12
InChIInChI=1S/C26H42O10/c1-9-13(2)22(33-17(6)27)23-18-10-21(28)34-19(18)11-26(36-23,25(29)31-8)32-12-20-15(4)14(3)16(5)24(30-7)35-20/h13-16,18-20,22-24H,9-12H2,1-8H3/t13-,14+,15-,16?,18-,19-,20?,22-,23?,24-,26?/m1/s1
InChIKeyQHMQIXANONXZBW-CTYRTHBISA-N
MW514.61 g/mol
LogP2.85
Rot. Bonds9

About methyl (3aR,7aR)-4-[(1R,2R)-1-acetyloxy-2-methylbutyl]-6-[[(3R,4S,6R)-6-methoxy-3,4,5-trimethyloxan-2-yl]methoxy]-2-oxo-3a,4,7,7a-tetrahydro-3H-furo[3,2-c]pyran-6-carboxylate

methyl (3aR,7aR)-4-[(1R,2R)-1-acetyloxy-2-methylbutyl]-6-[[(3R,4S,6R)-6-methoxy-3,4,5-trimethyloxan-2-yl]methoxy]-2-oxo-3a,4,7,7a-tetrahydro-3H-furo[3,2-c]pyran-6-carboxylate (PubChem CID 58153225) has the molecular formula C26H42O10 and a molecular weight of 514.61 g/mol. Its IUPAC name is methyl (3aR,7aR)-4-[(1R,2R)-1-acetyloxy-2-methylbutyl]-6-[[(3R,4S,6R)-6-methoxy-3,4,5-trimethyloxan-2-yl]methoxy]-2-oxo-3a,4,7,7a-tetrahydro-3H-furo[3,2-c]pyran-6-carboxylate.

Molecular Properties

Compound Namemethyl (3aR,7aR)-4-[(1R,2R)-1-acetyloxy-2-methylbutyl]-6-[[(3R,4S,6R)-6-methoxy-3,4,5-trimethyloxan-2-yl]methoxy]-2-oxo-3a,4,7,7a-tetrahydro-3H-furo[3,2-c]pyran-6-carboxylate
PubChem CID58153225
Molecular FormulaC26H42O10
Molecular Weight514.61 g/mol
Exact Mass514.28
IUPAC Namemethyl (3aR,7aR)-4-[(1R,2R)-1-acetyloxy-2-methylbutyl]-6-[[(3R,4S,6R)-6-methoxy-3,4,5-trimethyloxan-2-yl]methoxy]-2-oxo-3a,4,7,7a-tetrahydro-3H-furo[3,2-c]pyran-6-carboxylate
SMILESCC[C@@H](C)[C@@H](OC(C)=O)C1OC(OCC2O[C@@H](OC)C(C)[C@@H](C)[C@H]2C)(C(=O)OC)C[C@H]2OC(=O)C[C@@H]12
InChIInChI=1S/C26H42O10/c1-9-13(2)22(33-17(6)27)23-18-10-21(28)34-19(18)11-26(36-23,25(29)31-8)32-12-20-15(4)14(3)16(5)24(30-7)35-20/h13-16,18-20,22-24H,9-12H2,1-8H3/t13-,14+,15-,16?,18-,19-,20?,22-,23?,24-,26?/m1/s1
InChIKeyQHMQIXANONXZBW-CTYRTHBISA-N
XLogP2.85
TPSA115.82 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.61
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze methyl (3aR,7aR)-4-[(1R,2R)-1-acetyloxy-2-methylbutyl]-6-[[(3R,4S,6R)-6-methoxy-3,4,5-trimethyloxan-2-yl]methoxy]-2-oxo-3a,4,7,7a-tetrahydro-3H-furo[3,2-c]pyran-6-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

(2S,3S,4S,5R)-6-[(3,6-dimethyl-2-oxo-3,3a,4,5,6,7-hexahydro-1-benzofuran-7a-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 90983698
dimethyl (2R,3R)-2-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3-[[(2S,3R,4R,5R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]methyl]butanedioate
CID 102212945
3-[(3aS,6R)-7-(carboxymethyl)-6-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]propanoic acid
CID 134866360
[6-[[5-(2-Oxobutyl)-3,4-di(propanoyloxy)-6-[2,3,4,5-tetra(propanoyloxy)oxolan-2-yl]oxyoxan-2-yl]methoxy]-3,4,5-tri(propanoyloxy)oxan-2-yl]methyl propanoate
CID 85048743
(2S,3S,4S,5S)-2-{[2-deoxy-2-(2-oxobutyl)-3,4-di-O-propanoyl-6-O-(2,3,4,6-tetra-O-propanoyl-I+/--D-galactopyranosyl)-I+/--D-glucopyranosyl]oxy}oxolane-2,3,4,5-tetrayl tetrapropanoate
CID 177842900
(3R)-4,5-dimethoxy-2-(methoxymethyl)-3,6-dimethyloxane;2-ethyl-3,4,5,6-tetramethoxyoxane;methyl (3S)-4,5-dimethoxy-3,6-dimethyloxane-2-carboxylate
CID 54008037
1-(7-methyl-4',5-dioxospiro[3a,6,7,7a-tetrahydro-3H-furo[3,2-b]pyran-2,6'-oxane]-2'-yl)pentadecan-2-yl acetate
CID 58078445
methyl (3aR,6S,7aR)-4-[(1R,2R)-1,2-diacetyloxybutyl]-6-methyl-2-oxo-3a,4,7,7a-tetrahydro-3H-furo[3,2-c]pyran-6-carboxylate
CID 58153192
methyl (3aR,6R,7aR)-4-[(1R,2R)-1-acetyloxy-2-methylbutyl]-6-[[(3R,4R,6S)-3-hydroxy-4,5,6-trimethyloxan-2-yl]methoxy]-2-oxo-3a,4,7,7a-tetrahydro-3H-furo[3,2-c]pyran-6-carboxylate
CID 58153199
methyl (3aR,7aR)-4-[(1R,2R)-1,2-diacetyloxybutyl]-6-dibutoxyphosphoryloxy-2-oxo-3a,4,7,7a-tetrahydro-3H-furo[3,2-c]pyran-6-carboxylate
CID 58153200
methyl (3aR,6R,7aR)-4-[(1R,2R)-1,2-diacetyloxybutyl]-6-methyl-2-oxo-3a,4,7,7a-tetrahydro-3H-furo[3,2-c]pyran-6-carboxylate
CID 58153216
methyl (3aR,6R,7aR)-4-[(1R,2R)-1-acetyloxy-2-methylbutyl]-2-oxo-6-[[(3R,4R,6S)-3,4,5,6-tetramethyloxan-2-yl]methoxy]-3a,4,7,7a-tetrahydro-3H-furo[3,2-c]pyran-6-carboxylate
CID 58153217

Frequently Asked Questions

What is the IUPAC name of methyl (3aR,7aR)-4-[(1R,2R)-1-acetyloxy-2-methylbutyl]-6-[[(3R,4S,6R)-6-methoxy-3,4,5-trimethyloxan-2-yl]methoxy]-2-oxo-3a,4,7,7a-tetrahydro-3H-furo[3,2-c]pyran-6-carboxylate?
The IUPAC name of methyl (3aR,7aR)-4-[(1R,2R)-1-acetyloxy-2-methylbutyl]-6-[[(3R,4S,6R)-6-methoxy-3,4,5-trimethyloxan-2-yl]methoxy]-2-oxo-3a,4,7,7a-tetrahydro-3H-furo[3,2-c]pyran-6-carboxylate (CID 58153225) is methyl (3aR,7aR)-4-[(1R,2R)-1-acetyloxy-2-methylbutyl]-6-[[(3R,4S,6R)-6-methoxy-3,4,5-trimethyloxan-2-yl]methoxy]-2-oxo-3a,4,7,7a-tetrahydro-3H-furo[3,2-c]pyran-6-carboxylate.
What is the SMILES notation for methyl (3aR,7aR)-4-[(1R,2R)-1-acetyloxy-2-methylbutyl]-6-[[(3R,4S,6R)-6-methoxy-3,4,5-trimethyloxan-2-yl]methoxy]-2-oxo-3a,4,7,7a-tetrahydro-3H-furo[3,2-c]pyran-6-carboxylate?
The canonical SMILES for methyl (3aR,7aR)-4-[(1R,2R)-1-acetyloxy-2-methylbutyl]-6-[[(3R,4S,6R)-6-methoxy-3,4,5-trimethyloxan-2-yl]methoxy]-2-oxo-3a,4,7,7a-tetrahydro-3H-furo[3,2-c]pyran-6-carboxylate is CC[C@@H](C)[C@@H](OC(C)=O)C1OC(OCC2O[C@@H](OC)C(C)[C@@H](C)[C@H]2C)(C(=O)OC)C[C@H]2OC(=O)C[C@@H]12.
What is the InChIKey of methyl (3aR,7aR)-4-[(1R,2R)-1-acetyloxy-2-methylbutyl]-6-[[(3R,4S,6R)-6-methoxy-3,4,5-trimethyloxan-2-yl]methoxy]-2-oxo-3a,4,7,7a-tetrahydro-3H-furo[3,2-c]pyran-6-carboxylate?
The InChIKey is QHMQIXANONXZBW-CTYRTHBISA-N. The full InChI is InChI=1S/C26H42O10/c1-9-13(2)22(33-17(6)27)23-18-10-21(28)34-19(18)11-26(36-23,25(29)31-8)32-12-20-15(4)14(3)16(5)24(30-7)35-20/h13-16,18-20,22-24H,9-12H2,1-8H3/t13-,14+,15-,16?,18-,19-,20?,22-,23?,24-,26?/m1/s1.
What are the key properties of methyl (3aR,7aR)-4-[(1R,2R)-1-acetyloxy-2-methylbutyl]-6-[[(3R,4S,6R)-6-methoxy-3,4,5-trimethyloxan-2-yl]methoxy]-2-oxo-3a,4,7,7a-tetrahydro-3H-furo[3,2-c]pyran-6-carboxylate?
methyl (3aR,7aR)-4-[(1R,2R)-1-acetyloxy-2-methylbutyl]-6-[[(3R,4S,6R)-6-methoxy-3,4,5-trimethyloxan-2-yl]methoxy]-2-oxo-3a,4,7,7a-tetrahydro-3H-furo[3,2-c]pyran-6-carboxylate has a molecular weight of 514.61 g/mol, XLogP of 2.85, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aR,7aR)-4-[(1R,2R)-1-acetyloxy-2-methylbutyl]-6-[[(3R,4S,6R)-6-methoxy-3,4,5-trimethyloxan-2-yl]methoxy]-2-oxo-3a,4,7,7a-tetrahydro-3H-furo[3,2-c]pyran-6-carboxylate is sourced from PubChem (CID 58153225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).