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

C15H20O7 — CID 11723018

IUPACmethyl (1S,4aS,5R,7S,7aR)-1,5-diacetyloxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate
SMILESCOC(=O)C1=CO[C@@H](OC(C)=O)[C@H]2[C@@H]1[C@H](OC(C)=O)C[C@@H]2C
InChIInChI=1S/C15H20O7/c1-7-5-11(21-8(2)16)13-10(14(18)19-4)6-20-15(12(7)13)22-9(3)17/h6-7,11-13,15H,5H2,1-4H3/t7-,11+,12+,13-,15-/m0/s1
InChIKeyMVLUZZJQQKGNMJ-VUOWJXOESA-N
MW312.32 g/mol
LogP1.17
Rot. Bonds3

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

methyl (1S,4aS,5R,7S,7aR)-1,5-diacetyloxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate (PubChem CID 11723018) has the molecular formula C15H20O7 and a molecular weight of 312.32 g/mol. Its IUPAC name is methyl (1S,4aS,5R,7S,7aR)-1,5-diacetyloxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate.

Molecular Properties

Compound Namemethyl (1S,4aS,5R,7S,7aR)-1,5-diacetyloxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate
PubChem CID11723018
Molecular FormulaC15H20O7
Molecular Weight312.32 g/mol
Exact Mass312.12
IUPAC Namemethyl (1S,4aS,5R,7S,7aR)-1,5-diacetyloxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate
SMILESCOC(=O)C1=CO[C@@H](OC(C)=O)[C@H]2[C@@H]1[C@H](OC(C)=O)C[C@@H]2C
InChIInChI=1S/C15H20O7/c1-7-5-11(21-8(2)16)13-10(14(18)19-4)6-20-15(12(7)13)22-9(3)17/h6-7,11-13,15H,5H2,1-4H3/t7-,11+,12+,13-,15-/m0/s1
InChIKeyMVLUZZJQQKGNMJ-VUOWJXOESA-N
XLogP1.17
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.32
LogP ≤ 51.17
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,4aS,5R,7S,7aR)-1,5-diacetyloxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate?
The IUPAC name of methyl (1S,4aS,5R,7S,7aR)-1,5-diacetyloxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate (CID 11723018) is methyl (1S,4aS,5R,7S,7aR)-1,5-diacetyloxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate.
What is the SMILES notation for methyl (1S,4aS,5R,7S,7aR)-1,5-diacetyloxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate?
The canonical SMILES for methyl (1S,4aS,5R,7S,7aR)-1,5-diacetyloxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate is COC(=O)C1=CO[C@@H](OC(C)=O)[C@H]2[C@@H]1[C@H](OC(C)=O)C[C@@H]2C.
What is the InChIKey of methyl (1S,4aS,5R,7S,7aR)-1,5-diacetyloxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate?
The InChIKey is MVLUZZJQQKGNMJ-VUOWJXOESA-N. The full InChI is InChI=1S/C15H20O7/c1-7-5-11(21-8(2)16)13-10(14(18)19-4)6-20-15(12(7)13)22-9(3)17/h6-7,11-13,15H,5H2,1-4H3/t7-,11+,12+,13-,15-/m0/s1.
What are the key properties of methyl (1S,4aS,5R,7S,7aR)-1,5-diacetyloxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate?
methyl (1S,4aS,5R,7S,7aR)-1,5-diacetyloxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate has a molecular weight of 312.32 g/mol, XLogP of 1.17, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,4aS,5R,7S,7aR)-1,5-diacetyloxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate is sourced from PubChem (CID 11723018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).