(3aS,4S,5R,6R,6aS)-3-methoxy-6-methoxycarbonyl-4-(2-methoxy-2-oxoethyl)-6,6a-dimethyl-3,3a,4,5-tetrahydro-1H-cyclopenta[c]furan-5-carboxylic acid

C16H24O8 — CID 11566370

IUPAC(3aS,4S,5R,6R,6aS)-3-methoxy-6-methoxycarbonyl-4-(2-methoxy-2-oxoethyl)-6,6a-dimethyl-3,3a,4,5-tetrahydro-1H-cyclopenta[c]furan-5-carboxylic acid
SMILESCOC(=O)C[C@@H]1[C@@H](C(=O)O)[C@@](C)(C(=O)OC)[C@@]2(C)COC(OC)[C@@H]12
InChIInChI=1S/C16H24O8/c1-15-7-24-13(22-4)11(15)8(6-9(17)21-3)10(12(18)19)16(15,2)14(20)23-5/h8,10-11,13H,6-7H2,1-5H3,(H,18,19)/t8-,10+,11-,13?,15+,16+/m1/s1
InChIKeyATKDJGPBNNIBHK-GBFPNCBMSA-N
MW344.36 g/mol
LogP0.68
Rot. Bonds5

About (3aS,4S,5R,6R,6aS)-3-methoxy-6-methoxycarbonyl-4-(2-methoxy-2-oxoethyl)-6,6a-dimethyl-3,3a,4,5-tetrahydro-1H-cyclopenta[c]furan-5-carboxylic acid

(3aS,4S,5R,6R,6aS)-3-methoxy-6-methoxycarbonyl-4-(2-methoxy-2-oxoethyl)-6,6a-dimethyl-3,3a,4,5-tetrahydro-1H-cyclopenta[c]furan-5-carboxylic acid (PubChem CID 11566370) has the molecular formula C16H24O8 and a molecular weight of 344.36 g/mol. Its IUPAC name is (3aS,4S,5R,6R,6aS)-3-methoxy-6-methoxycarbonyl-4-(2-methoxy-2-oxoethyl)-6,6a-dimethyl-3,3a,4,5-tetrahydro-1H-cyclopenta[c]furan-5-carboxylic acid.

Molecular Properties

Compound Name(3aS,4S,5R,6R,6aS)-3-methoxy-6-methoxycarbonyl-4-(2-methoxy-2-oxoethyl)-6,6a-dimethyl-3,3a,4,5-tetrahydro-1H-cyclopenta[c]furan-5-carboxylic acid
PubChem CID11566370
Molecular FormulaC16H24O8
Molecular Weight344.36 g/mol
Exact Mass344.15
IUPAC Name(3aS,4S,5R,6R,6aS)-3-methoxy-6-methoxycarbonyl-4-(2-methoxy-2-oxoethyl)-6,6a-dimethyl-3,3a,4,5-tetrahydro-1H-cyclopenta[c]furan-5-carboxylic acid
SMILESCOC(=O)C[C@@H]1[C@@H](C(=O)O)[C@@](C)(C(=O)OC)[C@@]2(C)COC(OC)[C@@H]12
InChIInChI=1S/C16H24O8/c1-15-7-24-13(22-4)11(15)8(6-9(17)21-3)10(12(18)19)16(15,2)14(20)23-5/h8,10-11,13H,6-7H2,1-5H3,(H,18,19)/t8-,10+,11-,13?,15+,16+/m1/s1
InChIKeyATKDJGPBNNIBHK-GBFPNCBMSA-N
XLogP0.68
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.36
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3aS,4S,5R,6R,6aS)-3-methoxy-6-methoxycarbonyl-4-(2-methoxy-2-oxoethyl)-6,6a-dimethyl-3,3a,4,5-tetrahydro-1H-cyclopenta[c]furan-5-carboxylic acid?
The IUPAC name of (3aS,4S,5R,6R,6aS)-3-methoxy-6-methoxycarbonyl-4-(2-methoxy-2-oxoethyl)-6,6a-dimethyl-3,3a,4,5-tetrahydro-1H-cyclopenta[c]furan-5-carboxylic acid (CID 11566370) is (3aS,4S,5R,6R,6aS)-3-methoxy-6-methoxycarbonyl-4-(2-methoxy-2-oxoethyl)-6,6a-dimethyl-3,3a,4,5-tetrahydro-1H-cyclopenta[c]furan-5-carboxylic acid.
What is the SMILES notation for (3aS,4S,5R,6R,6aS)-3-methoxy-6-methoxycarbonyl-4-(2-methoxy-2-oxoethyl)-6,6a-dimethyl-3,3a,4,5-tetrahydro-1H-cyclopenta[c]furan-5-carboxylic acid?
The canonical SMILES for (3aS,4S,5R,6R,6aS)-3-methoxy-6-methoxycarbonyl-4-(2-methoxy-2-oxoethyl)-6,6a-dimethyl-3,3a,4,5-tetrahydro-1H-cyclopenta[c]furan-5-carboxylic acid is COC(=O)C[C@@H]1[C@@H](C(=O)O)[C@@](C)(C(=O)OC)[C@@]2(C)COC(OC)[C@@H]12.
What is the InChIKey of (3aS,4S,5R,6R,6aS)-3-methoxy-6-methoxycarbonyl-4-(2-methoxy-2-oxoethyl)-6,6a-dimethyl-3,3a,4,5-tetrahydro-1H-cyclopenta[c]furan-5-carboxylic acid?
The InChIKey is ATKDJGPBNNIBHK-GBFPNCBMSA-N. The full InChI is InChI=1S/C16H24O8/c1-15-7-24-13(22-4)11(15)8(6-9(17)21-3)10(12(18)19)16(15,2)14(20)23-5/h8,10-11,13H,6-7H2,1-5H3,(H,18,19)/t8-,10+,11-,13?,15+,16+/m1/s1.
What are the key properties of (3aS,4S,5R,6R,6aS)-3-methoxy-6-methoxycarbonyl-4-(2-methoxy-2-oxoethyl)-6,6a-dimethyl-3,3a,4,5-tetrahydro-1H-cyclopenta[c]furan-5-carboxylic acid?
(3aS,4S,5R,6R,6aS)-3-methoxy-6-methoxycarbonyl-4-(2-methoxy-2-oxoethyl)-6,6a-dimethyl-3,3a,4,5-tetrahydro-1H-cyclopenta[c]furan-5-carboxylic acid has a molecular weight of 344.36 g/mol, XLogP of 0.68, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,5R,6R,6aS)-3-methoxy-6-methoxycarbonyl-4-(2-methoxy-2-oxoethyl)-6,6a-dimethyl-3,3a,4,5-tetrahydro-1H-cyclopenta[c]furan-5-carboxylic acid is sourced from PubChem (CID 11566370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).