(1R,4S,4aS,7aS)-4,7-bis(hydroxymethyl)-1-methoxy-4,4a,5,7a-tetrahydro-1H-cyclopenta[c]pyran-3-one

C11H16O5 — CID 5316808

IUPAC(1R,4S,4aS,7aS)-4,7-bis(hydroxymethyl)-1-methoxy-4,4a,5,7a-tetrahydro-1H-cyclopenta[c]pyran-3-one
SMILESCO[C@@H]1OC(=O)[C@H](CO)[C@H]2CC=C(CO)[C@@H]12
InChIInChI=1S/C11H16O5/c1-15-11-9-6(4-12)2-3-7(9)8(5-13)10(14)16-11/h2,7-9,11-13H,3-5H2,1H3/t7-,8-,9-,11-/m1/s1
InChIKeyDIZSYMXWQCKVJY-TURQNECASA-N
MW228.24 g/mol
LogP-0.32
Rot. Bonds3

About (1R,4S,4aS,7aS)-4,7-bis(hydroxymethyl)-1-methoxy-4,4a,5,7a-tetrahydro-1H-cyclopenta[c]pyran-3-one

(1R,4S,4aS,7aS)-4,7-bis(hydroxymethyl)-1-methoxy-4,4a,5,7a-tetrahydro-1H-cyclopenta[c]pyran-3-one (PubChem CID 5316808) has the molecular formula C11H16O5 and a molecular weight of 228.24 g/mol. Its IUPAC name is (1R,4S,4aS,7aS)-4,7-bis(hydroxymethyl)-1-methoxy-4,4a,5,7a-tetrahydro-1H-cyclopenta[c]pyran-3-one.

Molecular Properties

Compound Name(1R,4S,4aS,7aS)-4,7-bis(hydroxymethyl)-1-methoxy-4,4a,5,7a-tetrahydro-1H-cyclopenta[c]pyran-3-one
PubChem CID5316808
Molecular FormulaC11H16O5
Molecular Weight228.24 g/mol
Exact Mass228.10
IUPAC Name(1R,4S,4aS,7aS)-4,7-bis(hydroxymethyl)-1-methoxy-4,4a,5,7a-tetrahydro-1H-cyclopenta[c]pyran-3-one
SMILESCO[C@@H]1OC(=O)[C@H](CO)[C@H]2CC=C(CO)[C@@H]12
InChIInChI=1S/C11H16O5/c1-15-11-9-6(4-12)2-3-7(9)8(5-13)10(14)16-11/h2,7-9,11-13H,3-5H2,1H3/t7-,8-,9-,11-/m1/s1
InChIKeyDIZSYMXWQCKVJY-TURQNECASA-N
XLogP-0.32
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 ≤ 5-0.32
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 (1R,4S,4aS,7aS)-4,7-bis(hydroxymethyl)-1-methoxy-4,4a,5,7a-tetrahydro-1H-cyclopenta[c]pyran-3-one?
The IUPAC name of (1R,4S,4aS,7aS)-4,7-bis(hydroxymethyl)-1-methoxy-4,4a,5,7a-tetrahydro-1H-cyclopenta[c]pyran-3-one (CID 5316808) is (1R,4S,4aS,7aS)-4,7-bis(hydroxymethyl)-1-methoxy-4,4a,5,7a-tetrahydro-1H-cyclopenta[c]pyran-3-one.
What is the SMILES notation for (1R,4S,4aS,7aS)-4,7-bis(hydroxymethyl)-1-methoxy-4,4a,5,7a-tetrahydro-1H-cyclopenta[c]pyran-3-one?
The canonical SMILES for (1R,4S,4aS,7aS)-4,7-bis(hydroxymethyl)-1-methoxy-4,4a,5,7a-tetrahydro-1H-cyclopenta[c]pyran-3-one is CO[C@@H]1OC(=O)[C@H](CO)[C@H]2CC=C(CO)[C@@H]12.
What is the InChIKey of (1R,4S,4aS,7aS)-4,7-bis(hydroxymethyl)-1-methoxy-4,4a,5,7a-tetrahydro-1H-cyclopenta[c]pyran-3-one?
The InChIKey is DIZSYMXWQCKVJY-TURQNECASA-N. The full InChI is InChI=1S/C11H16O5/c1-15-11-9-6(4-12)2-3-7(9)8(5-13)10(14)16-11/h2,7-9,11-13H,3-5H2,1H3/t7-,8-,9-,11-/m1/s1.
What are the key properties of (1R,4S,4aS,7aS)-4,7-bis(hydroxymethyl)-1-methoxy-4,4a,5,7a-tetrahydro-1H-cyclopenta[c]pyran-3-one?
(1R,4S,4aS,7aS)-4,7-bis(hydroxymethyl)-1-methoxy-4,4a,5,7a-tetrahydro-1H-cyclopenta[c]pyran-3-one has a molecular weight of 228.24 g/mol, XLogP of -0.32, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,4aS,7aS)-4,7-bis(hydroxymethyl)-1-methoxy-4,4a,5,7a-tetrahydro-1H-cyclopenta[c]pyran-3-one is sourced from PubChem (CID 5316808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).