methyl (1S,4aS,7aR)-1-acetyloxy-7-(acetyloxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate

C15H18O7 — CID 131718290

IUPACmethyl (1S,4aS,7aR)-1-acetyloxy-7-(acetyloxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
SMILESCOC(=O)C1=CO[C@@H](OC(C)=O)[C@H]2C(COC(C)=O)=CC[C@H]12
InChIInChI=1S/C15H18O7/c1-8(16)20-6-10-4-5-11-12(14(18)19-3)7-21-15(13(10)11)22-9(2)17/h4,7,11,13,15H,5-6H2,1-3H3/t11-,13+,15+/m1/s1
InChIKeyKAIOYOUNFQWKQG-ZLDLUXBVSA-N
MW310.30 g/mol
LogP1.09
Rot. Bonds4

About methyl (1S,4aS,7aR)-1-acetyloxy-7-(acetyloxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate

methyl (1S,4aS,7aR)-1-acetyloxy-7-(acetyloxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate (PubChem CID 131718290) has the molecular formula C15H18O7 and a molecular weight of 310.30 g/mol. Its IUPAC name is methyl (1S,4aS,7aR)-1-acetyloxy-7-(acetyloxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate.

Molecular Properties

Compound Namemethyl (1S,4aS,7aR)-1-acetyloxy-7-(acetyloxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
PubChem CID131718290
Molecular FormulaC15H18O7
Molecular Weight310.30 g/mol
Exact Mass310.11
IUPAC Namemethyl (1S,4aS,7aR)-1-acetyloxy-7-(acetyloxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
SMILESCOC(=O)C1=CO[C@@H](OC(C)=O)[C@H]2C(COC(C)=O)=CC[C@H]12
InChIInChI=1S/C15H18O7/c1-8(16)20-6-10-4-5-11-12(14(18)19-3)7-21-15(13(10)11)22-9(2)17/h4,7,11,13,15H,5-6H2,1-3H3/t11-,13+,15+/m1/s1
InChIKeyKAIOYOUNFQWKQG-ZLDLUXBVSA-N
XLogP1.09
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.30
LogP ≤ 51.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(+)-Genipin
CID 442424
Methyl 1-hydroxy-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
CID 23340
Methyl (1S,4aS,7aS)-7-((acetyloxy)methyl)-1,4a,5,7a-tetrahydro-1-((2,3,4,6-tetra-O-acetyl-beta-D-glucopyranosyl)oxy)cyclopenta(c)pyran-4-carboxylate
CID 162083
methyl (1R)-1-hydroxy-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
CID 44144320
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
Genipin, 4
CID 57340453
methyl (4aS,7aS)-1-hydroxy-7-hydroxymethyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
CID 6325197
methyl (1R,4aS,7aS)-7-hydroxymethyl-1-methoxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
CID 13988265
Methyl (1R,4aS,7aS)-1-ethoxy-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
CID 117624405
(1S,4Z,4aS,7aS)-1-hydroxy-4-(hydroxymethylidene)-7-methyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-3-one
CID 10488107
Methyl (1r,2r,6s)-2-hydroxy-9-(hydroxymethyl)-3-oxabicyclo[4.3.0]nona-4,8-diene-5-carboxylate
CID 40491677

Frequently Asked Questions

What is the IUPAC name of methyl (1S,4aS,7aR)-1-acetyloxy-7-(acetyloxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate?
The IUPAC name of methyl (1S,4aS,7aR)-1-acetyloxy-7-(acetyloxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate (CID 131718290) is methyl (1S,4aS,7aR)-1-acetyloxy-7-(acetyloxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate.
What is the SMILES notation for methyl (1S,4aS,7aR)-1-acetyloxy-7-(acetyloxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate?
The canonical SMILES for methyl (1S,4aS,7aR)-1-acetyloxy-7-(acetyloxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate is COC(=O)C1=CO[C@@H](OC(C)=O)[C@H]2C(COC(C)=O)=CC[C@H]12.
What is the InChIKey of methyl (1S,4aS,7aR)-1-acetyloxy-7-(acetyloxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate?
The InChIKey is KAIOYOUNFQWKQG-ZLDLUXBVSA-N. The full InChI is InChI=1S/C15H18O7/c1-8(16)20-6-10-4-5-11-12(14(18)19-3)7-21-15(13(10)11)22-9(2)17/h4,7,11,13,15H,5-6H2,1-3H3/t11-,13+,15+/m1/s1.
What are the key properties of methyl (1S,4aS,7aR)-1-acetyloxy-7-(acetyloxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate?
methyl (1S,4aS,7aR)-1-acetyloxy-7-(acetyloxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate has a molecular weight of 310.30 g/mol, XLogP of 1.09, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,4aS,7aR)-1-acetyloxy-7-(acetyloxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate is sourced from PubChem (CID 131718290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).