(4aR,5R,7aS)-7,7a-bis(hydroxymethyl)-5-methoxy-1,4,4a,5-tetrahydrocyclopenta[c]pyran-3-one

C11H16O5 — CID 162893452

IUPAC(4aR,5R,7aS)-7,7a-bis(hydroxymethyl)-5-methoxy-1,4,4a,5-tetrahydrocyclopenta[c]pyran-3-one
SMILESCO[C@@H]1C=C(CO)[C@@]2(CO)COC(=O)C[C@@H]12
InChIInChI=1S/C11H16O5/c1-15-9-2-7(4-12)11(5-13)6-16-10(14)3-8(9)11/h2,8-9,12-13H,3-6H2,1H3/t8-,9+,11+/m0/s1
InChIKeyGXSKJDWOJUWULB-IQJOONFLSA-N
MW228.24 g/mol
LogP-0.52
Rot. Bonds3

About (4aR,5R,7aS)-7,7a-bis(hydroxymethyl)-5-methoxy-1,4,4a,5-tetrahydrocyclopenta[c]pyran-3-one

(4aR,5R,7aS)-7,7a-bis(hydroxymethyl)-5-methoxy-1,4,4a,5-tetrahydrocyclopenta[c]pyran-3-one (PubChem CID 162893452) has the molecular formula C11H16O5 and a molecular weight of 228.24 g/mol. Its IUPAC name is (4aR,5R,7aS)-7,7a-bis(hydroxymethyl)-5-methoxy-1,4,4a,5-tetrahydrocyclopenta[c]pyran-3-one.

Molecular Properties

Compound Name(4aR,5R,7aS)-7,7a-bis(hydroxymethyl)-5-methoxy-1,4,4a,5-tetrahydrocyclopenta[c]pyran-3-one
PubChem CID162893452
Molecular FormulaC11H16O5
Molecular Weight228.24 g/mol
Exact Mass228.10
IUPAC Name(4aR,5R,7aS)-7,7a-bis(hydroxymethyl)-5-methoxy-1,4,4a,5-tetrahydrocyclopenta[c]pyran-3-one
SMILESCO[C@@H]1C=C(CO)[C@@]2(CO)COC(=O)C[C@@H]12
InChIInChI=1S/C11H16O5/c1-15-9-2-7(4-12)11(5-13)6-16-10(14)3-8(9)11/h2,8-9,12-13H,3-6H2,1H3/t8-,9+,11+/m0/s1
InChIKeyGXSKJDWOJUWULB-IQJOONFLSA-N
XLogP-0.52
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.24
LogP ≤ 5-0.52
H-Bond Donors ≤ 52
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 (4aR,5R,7aS)-7,7a-bis(hydroxymethyl)-5-methoxy-1,4,4a,5-tetrahydrocyclopenta[c]pyran-3-one?
The IUPAC name of (4aR,5R,7aS)-7,7a-bis(hydroxymethyl)-5-methoxy-1,4,4a,5-tetrahydrocyclopenta[c]pyran-3-one (CID 162893452) is (4aR,5R,7aS)-7,7a-bis(hydroxymethyl)-5-methoxy-1,4,4a,5-tetrahydrocyclopenta[c]pyran-3-one.
What is the SMILES notation for (4aR,5R,7aS)-7,7a-bis(hydroxymethyl)-5-methoxy-1,4,4a,5-tetrahydrocyclopenta[c]pyran-3-one?
The canonical SMILES for (4aR,5R,7aS)-7,7a-bis(hydroxymethyl)-5-methoxy-1,4,4a,5-tetrahydrocyclopenta[c]pyran-3-one is CO[C@@H]1C=C(CO)[C@@]2(CO)COC(=O)C[C@@H]12.
What is the InChIKey of (4aR,5R,7aS)-7,7a-bis(hydroxymethyl)-5-methoxy-1,4,4a,5-tetrahydrocyclopenta[c]pyran-3-one?
The InChIKey is GXSKJDWOJUWULB-IQJOONFLSA-N. The full InChI is InChI=1S/C11H16O5/c1-15-9-2-7(4-12)11(5-13)6-16-10(14)3-8(9)11/h2,8-9,12-13H,3-6H2,1H3/t8-,9+,11+/m0/s1.
What are the key properties of (4aR,5R,7aS)-7,7a-bis(hydroxymethyl)-5-methoxy-1,4,4a,5-tetrahydrocyclopenta[c]pyran-3-one?
(4aR,5R,7aS)-7,7a-bis(hydroxymethyl)-5-methoxy-1,4,4a,5-tetrahydrocyclopenta[c]pyran-3-one has a molecular weight of 228.24 g/mol, XLogP of -0.52, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,5R,7aS)-7,7a-bis(hydroxymethyl)-5-methoxy-1,4,4a,5-tetrahydrocyclopenta[c]pyran-3-one is sourced from PubChem (CID 162893452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).