(1S,4aS,7aS)-1-(1-ethoxyethoxy)-4-methoxycarbonyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-7-carboxylic acid

C15H20O7 — CID 148550021

IUPAC(1S,4aS,7aS)-1-(1-ethoxyethoxy)-4-methoxycarbonyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-7-carboxylic acid
SMILESCCOC(C)O[C@@H]1OC=C(C(=O)OC)[C@H]2CC=C(C(=O)O)[C@@H]12
InChIInChI=1S/C15H20O7/c1-4-20-8(2)22-15-12-9(5-6-10(12)13(16)17)11(7-21-15)14(18)19-3/h6-9,12,15H,4-5H2,1-3H3,(H,16,17)/t8?,9-,12+,15+/m1/s1
InChIKeyHKYKNBDSWJGZPE-ZPUBMFOUSA-N
MW312.32 g/mol
LogP1.45
Rot. Bonds6

About (1S,4aS,7aS)-1-(1-ethoxyethoxy)-4-methoxycarbonyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-7-carboxylic acid

(1S,4aS,7aS)-1-(1-ethoxyethoxy)-4-methoxycarbonyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-7-carboxylic acid (PubChem CID 148550021) has the molecular formula C15H20O7 and a molecular weight of 312.32 g/mol. Its IUPAC name is (1S,4aS,7aS)-1-(1-ethoxyethoxy)-4-methoxycarbonyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-7-carboxylic acid.

Molecular Properties

Compound Name(1S,4aS,7aS)-1-(1-ethoxyethoxy)-4-methoxycarbonyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-7-carboxylic acid
PubChem CID148550021
Molecular FormulaC15H20O7
Molecular Weight312.32 g/mol
Exact Mass312.12
IUPAC Name(1S,4aS,7aS)-1-(1-ethoxyethoxy)-4-methoxycarbonyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-7-carboxylic acid
SMILESCCOC(C)O[C@@H]1OC=C(C(=O)OC)[C@H]2CC=C(C(=O)O)[C@@H]12
InChIInChI=1S/C15H20O7/c1-4-20-8(2)22-15-12-9(5-6-10(12)13(16)17)11(7-21-15)14(18)19-3/h6-9,12,15H,4-5H2,1-3H3,(H,16,17)/t8?,9-,12+,15+/m1/s1
InChIKeyHKYKNBDSWJGZPE-ZPUBMFOUSA-N
XLogP1.45
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.32
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(+)-Genipin
CID 442424
Asperulosidic Acid
CID 11968867
Methyl 1-hydroxy-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
CID 23340
Daphylloside
CID 21602024
Scandoside, methyl ester
CID 442433
Deacetyl asperulosidic acid methyl ester
CID 6325021
methyl (1R)-1-hydroxy-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
CID 44144320
(1S,4aS,5S,7aS)-7-(acetyloxymethyl)-5-hydroxy-1-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid
CID 44423083
methyl (1R,4aR,7aS)-1-hydroxy-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
CID 73265201
methyl (1R,4aS,7aS)-7-(acetyloxymethyl)-1-hydroxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
CID 15139573
6Beta-Hydroxygenipin
CID 71577496
6alpha-Hydroxygeniposide; Deacetylasperulosidic acid methyl ester
CID 3515876

Frequently Asked Questions

What is the IUPAC name of (1S,4aS,7aS)-1-(1-ethoxyethoxy)-4-methoxycarbonyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-7-carboxylic acid?
The IUPAC name of (1S,4aS,7aS)-1-(1-ethoxyethoxy)-4-methoxycarbonyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-7-carboxylic acid (CID 148550021) is (1S,4aS,7aS)-1-(1-ethoxyethoxy)-4-methoxycarbonyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-7-carboxylic acid.
What is the SMILES notation for (1S,4aS,7aS)-1-(1-ethoxyethoxy)-4-methoxycarbonyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-7-carboxylic acid?
The canonical SMILES for (1S,4aS,7aS)-1-(1-ethoxyethoxy)-4-methoxycarbonyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-7-carboxylic acid is CCOC(C)O[C@@H]1OC=C(C(=O)OC)[C@H]2CC=C(C(=O)O)[C@@H]12.
What is the InChIKey of (1S,4aS,7aS)-1-(1-ethoxyethoxy)-4-methoxycarbonyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-7-carboxylic acid?
The InChIKey is HKYKNBDSWJGZPE-ZPUBMFOUSA-N. The full InChI is InChI=1S/C15H20O7/c1-4-20-8(2)22-15-12-9(5-6-10(12)13(16)17)11(7-21-15)14(18)19-3/h6-9,12,15H,4-5H2,1-3H3,(H,16,17)/t8?,9-,12+,15+/m1/s1.
What are the key properties of (1S,4aS,7aS)-1-(1-ethoxyethoxy)-4-methoxycarbonyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-7-carboxylic acid?
(1S,4aS,7aS)-1-(1-ethoxyethoxy)-4-methoxycarbonyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-7-carboxylic acid has a molecular weight of 312.32 g/mol, XLogP of 1.45, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4aS,7aS)-1-(1-ethoxyethoxy)-4-methoxycarbonyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-7-carboxylic acid is sourced from PubChem (CID 148550021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).