methyl 7-methyl-1-[3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate

C18H28O9 — CID 163046495

IUPACmethyl 7-methyl-1-[3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate
SMILESCOCC1OC(OC2OC=C(C(=O)OC)C3CCC(C)C23)C(O)C(O)C1O
InChIInChI=1S/C18H28O9/c1-8-4-5-9-10(16(22)24-3)6-25-17(12(8)9)27-18-15(21)14(20)13(19)11(26-18)7-23-2/h6,8-9,11-15,17-21H,4-5,7H2,1-3H3
InChIKeyCJZXQEWILILGPN-UHFFFAOYSA-N
MW388.41 g/mol
LogP-0.47
Rot. Bonds5

About methyl 7-methyl-1-[3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate

methyl 7-methyl-1-[3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate (PubChem CID 163046495) has the molecular formula C18H28O9 and a molecular weight of 388.41 g/mol. Its IUPAC name is methyl 7-methyl-1-[3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate.

Molecular Properties

Compound Namemethyl 7-methyl-1-[3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate
PubChem CID163046495
Molecular FormulaC18H28O9
Molecular Weight388.41 g/mol
Exact Mass388.17
IUPAC Namemethyl 7-methyl-1-[3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate
SMILESCOCC1OC(OC2OC=C(C(=O)OC)C3CCC(C)C23)C(O)C(O)C1O
InChIInChI=1S/C18H28O9/c1-8-4-5-9-10(16(22)24-3)6-25-17(12(8)9)27-18-15(21)14(20)13(19)11(26-18)7-23-2/h6,8-9,11-15,17-21H,4-5,7H2,1-3H3
InChIKeyCJZXQEWILILGPN-UHFFFAOYSA-N
XLogP-0.47
TPSA123.91 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.41
LogP ≤ 5-0.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze methyl 7-methyl-1-[3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate with MolForge

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Related Compounds

methyl 7-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate
CID 163082426
(1S,4aS,7R,7aR)-7-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid
CID 129416153
(1S,7S)-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid
CID 100929403
(1S,4aS,7R,7aR)-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate
CID 51399570
methyl (1S,4aS,6R,7R,7aS)-6-hydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate
CID 71676045
methyl (1S,4aS,6R,7S,7aR)-6-hydroxy-7-methyl-1-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate
CID 124916903
methyl (1S,4aS,6S,7R,7aS)-6-hydroxy-7-methyl-1-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate
CID 154040752
methyl (4aS,8aS)-3-hydroxy-1-methyl-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,4a,8,8a-hexahydropyrano[3,4-c]pyran-5-carboxylate
CID 138107798
methyl (1R,3R,4aR,8S,8aS)-3-hydroxy-1-methyl-8-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,4a,8,8a-hexahydropyrano[3,4-c]pyran-5-carboxylate
CID 131706305
methyl 7-methyl-6-oxo-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,7,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate
CID 11968402
methyl (1S,4aR,5S,7S,7aR)-5-hydroxy-7-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate
CID 163011680
methyl (4aS,8aS)-3-methoxy-1-methyl-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,4a,8,8a-hexahydropyrano[3,4-c]pyran-5-carboxylate
CID 154790908

Frequently Asked Questions

What is the IUPAC name of methyl 7-methyl-1-[3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate?
The IUPAC name of methyl 7-methyl-1-[3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate (CID 163046495) is methyl 7-methyl-1-[3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate.
What is the SMILES notation for methyl 7-methyl-1-[3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate?
The canonical SMILES for methyl 7-methyl-1-[3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate is COCC1OC(OC2OC=C(C(=O)OC)C3CCC(C)C23)C(O)C(O)C1O.
What is the InChIKey of methyl 7-methyl-1-[3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate?
The InChIKey is CJZXQEWILILGPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O9/c1-8-4-5-9-10(16(22)24-3)6-25-17(12(8)9)27-18-15(21)14(20)13(19)11(26-18)7-23-2/h6,8-9,11-15,17-21H,4-5,7H2,1-3H3.
What are the key properties of methyl 7-methyl-1-[3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate?
methyl 7-methyl-1-[3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate has a molecular weight of 388.41 g/mol, XLogP of -0.47, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-methyl-1-[3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate is sourced from PubChem (CID 163046495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).