methyl (1S,4aS,7aS)-7-(hydroxymethyl)-1-propan-2-yloxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate

C14H20O5 — CID 46177359

IUPACmethyl (1S,4aS,7aS)-7-(hydroxymethyl)-1-propan-2-yloxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
SMILESCOC(=O)C1=CO[C@H](OC(C)C)[C@@H]2C(CO)=CC[C@H]12
InChIInChI=1S/C14H20O5/c1-8(2)19-14-12-9(6-15)4-5-10(12)11(7-18-14)13(16)17-3/h4,7-8,10,12,14-15H,5-6H2,1-3H3/t10-,12-,14-/m1/s1
InChIKeyKPWOXMDSJXMGIL-MPKXVKKWSA-N
MW268.31 g/mol
LogP1.38
Rot. Bonds4

About methyl (1S,4aS,7aS)-7-(hydroxymethyl)-1-propan-2-yloxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate

methyl (1S,4aS,7aS)-7-(hydroxymethyl)-1-propan-2-yloxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate (PubChem CID 46177359) has the molecular formula C14H20O5 and a molecular weight of 268.31 g/mol. Its IUPAC name is methyl (1S,4aS,7aS)-7-(hydroxymethyl)-1-propan-2-yloxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate.

Molecular Properties

Compound Namemethyl (1S,4aS,7aS)-7-(hydroxymethyl)-1-propan-2-yloxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
PubChem CID46177359
Molecular FormulaC14H20O5
Molecular Weight268.31 g/mol
Exact Mass268.13
IUPAC Namemethyl (1S,4aS,7aS)-7-(hydroxymethyl)-1-propan-2-yloxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
SMILESCOC(=O)C1=CO[C@H](OC(C)C)[C@@H]2C(CO)=CC[C@H]12
InChIInChI=1S/C14H20O5/c1-8(2)19-14-12-9(6-15)4-5-10(12)11(7-18-14)13(16)17-3/h4,7-8,10,12,14-15H,5-6H2,1-3H3/t10-,12-,14-/m1/s1
InChIKeyKPWOXMDSJXMGIL-MPKXVKKWSA-N
XLogP1.38
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,4aS,7aS)-7-(hydroxymethyl)-1-propan-2-yloxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate?
The IUPAC name of methyl (1S,4aS,7aS)-7-(hydroxymethyl)-1-propan-2-yloxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate (CID 46177359) is methyl (1S,4aS,7aS)-7-(hydroxymethyl)-1-propan-2-yloxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate.
What is the SMILES notation for methyl (1S,4aS,7aS)-7-(hydroxymethyl)-1-propan-2-yloxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate?
The canonical SMILES for methyl (1S,4aS,7aS)-7-(hydroxymethyl)-1-propan-2-yloxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate is COC(=O)C1=CO[C@H](OC(C)C)[C@@H]2C(CO)=CC[C@H]12.
What is the InChIKey of methyl (1S,4aS,7aS)-7-(hydroxymethyl)-1-propan-2-yloxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate?
The InChIKey is KPWOXMDSJXMGIL-MPKXVKKWSA-N. The full InChI is InChI=1S/C14H20O5/c1-8(2)19-14-12-9(6-15)4-5-10(12)11(7-18-14)13(16)17-3/h4,7-8,10,12,14-15H,5-6H2,1-3H3/t10-,12-,14-/m1/s1.
What are the key properties of methyl (1S,4aS,7aS)-7-(hydroxymethyl)-1-propan-2-yloxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate?
methyl (1S,4aS,7aS)-7-(hydroxymethyl)-1-propan-2-yloxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate has a molecular weight of 268.31 g/mol, XLogP of 1.38, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,4aS,7aS)-7-(hydroxymethyl)-1-propan-2-yloxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate is sourced from PubChem (CID 46177359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).