methyl (1S,4aR,7aS)-1,7a-diacetyloxy-4a,5,6,7-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate

C14H18O7 — CID 139036672

IUPACmethyl (1S,4aR,7aS)-1,7a-diacetyloxy-4a,5,6,7-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate
SMILESCOC(=O)C1=CO[C@@H](OC(C)=O)[C@]2(OC(C)=O)CCC[C@H]12
InChIInChI=1S/C14H18O7/c1-8(15)20-13-14(21-9(2)16)6-4-5-11(14)10(7-19-13)12(17)18-3/h7,11,13H,4-6H2,1-3H3/t11-,13+,14+/m1/s1
InChIKeyGCNKYFJKMIHASK-XBFCOCLRSA-N
MW298.29 g/mol
LogP1.06
Rot. Bonds3

About methyl (1S,4aR,7aS)-1,7a-diacetyloxy-4a,5,6,7-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate

methyl (1S,4aR,7aS)-1,7a-diacetyloxy-4a,5,6,7-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate (PubChem CID 139036672) has the molecular formula C14H18O7 and a molecular weight of 298.29 g/mol. Its IUPAC name is methyl (1S,4aR,7aS)-1,7a-diacetyloxy-4a,5,6,7-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate.

Molecular Properties

Compound Namemethyl (1S,4aR,7aS)-1,7a-diacetyloxy-4a,5,6,7-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate
PubChem CID139036672
Molecular FormulaC14H18O7
Molecular Weight298.29 g/mol
Exact Mass298.11
IUPAC Namemethyl (1S,4aR,7aS)-1,7a-diacetyloxy-4a,5,6,7-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate
SMILESCOC(=O)C1=CO[C@@H](OC(C)=O)[C@]2(OC(C)=O)CCC[C@H]12
InChIInChI=1S/C14H18O7/c1-8(15)20-13-14(21-9(2)16)6-4-5-11(14)10(7-19-13)12(17)18-3/h7,11,13H,4-6H2,1-3H3/t11-,13+,14+/m1/s1
InChIKeyGCNKYFJKMIHASK-XBFCOCLRSA-N
XLogP1.06
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.29
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,4aR,7aS)-1,7a-diacetyloxy-4a,5,6,7-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate?
The IUPAC name of methyl (1S,4aR,7aS)-1,7a-diacetyloxy-4a,5,6,7-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate (CID 139036672) is methyl (1S,4aR,7aS)-1,7a-diacetyloxy-4a,5,6,7-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate.
What is the SMILES notation for methyl (1S,4aR,7aS)-1,7a-diacetyloxy-4a,5,6,7-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate?
The canonical SMILES for methyl (1S,4aR,7aS)-1,7a-diacetyloxy-4a,5,6,7-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate is COC(=O)C1=CO[C@@H](OC(C)=O)[C@]2(OC(C)=O)CCC[C@H]12.
What is the InChIKey of methyl (1S,4aR,7aS)-1,7a-diacetyloxy-4a,5,6,7-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate?
The InChIKey is GCNKYFJKMIHASK-XBFCOCLRSA-N. The full InChI is InChI=1S/C14H18O7/c1-8(15)20-13-14(21-9(2)16)6-4-5-11(14)10(7-19-13)12(17)18-3/h7,11,13H,4-6H2,1-3H3/t11-,13+,14+/m1/s1.
What are the key properties of methyl (1S,4aR,7aS)-1,7a-diacetyloxy-4a,5,6,7-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate?
methyl (1S,4aR,7aS)-1,7a-diacetyloxy-4a,5,6,7-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate has a molecular weight of 298.29 g/mol, XLogP of 1.06, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,4aR,7aS)-1,7a-diacetyloxy-4a,5,6,7-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate is sourced from PubChem (CID 139036672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).