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

C10H14O5 — CID 5316805

IUPAC(1R,4R,4aS,7aS)-1-hydroxy-4,7-bis(hydroxymethyl)-4,4a,5,7a-tetrahydro-1H-cyclopenta[c]pyran-3-one
SMILESO=C1O[C@@H](O)[C@@H]2C(CO)=CC[C@@H]2[C@@H]1CO
InChIInChI=1S/C10H14O5/c11-3-5-1-2-6-7(4-12)9(13)15-10(14)8(5)6/h1,6-8,10-12,14H,2-4H2/t6-,7+,8-,10-/m1/s1
InChIKeyLDJZVWVYPYDYHZ-IBCQBUCCSA-N
MW214.22 g/mol
LogP-0.98
Rot. Bonds2

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

(1R,4R,4aS,7aS)-1-hydroxy-4,7-bis(hydroxymethyl)-4,4a,5,7a-tetrahydro-1H-cyclopenta[c]pyran-3-one (PubChem CID 5316805) has the molecular formula C10H14O5 and a molecular weight of 214.22 g/mol. Its IUPAC name is (1R,4R,4aS,7aS)-1-hydroxy-4,7-bis(hydroxymethyl)-4,4a,5,7a-tetrahydro-1H-cyclopenta[c]pyran-3-one.

Molecular Properties

Compound Name(1R,4R,4aS,7aS)-1-hydroxy-4,7-bis(hydroxymethyl)-4,4a,5,7a-tetrahydro-1H-cyclopenta[c]pyran-3-one
PubChem CID5316805
Molecular FormulaC10H14O5
Molecular Weight214.22 g/mol
Exact Mass214.08
IUPAC Name(1R,4R,4aS,7aS)-1-hydroxy-4,7-bis(hydroxymethyl)-4,4a,5,7a-tetrahydro-1H-cyclopenta[c]pyran-3-one
SMILESO=C1O[C@@H](O)[C@@H]2C(CO)=CC[C@@H]2[C@@H]1CO
InChIInChI=1S/C10H14O5/c11-3-5-1-2-6-7(4-12)9(13)15-10(14)8(5)6/h1,6-8,10-12,14H,2-4H2/t6-,7+,8-,10-/m1/s1
InChIKeyLDJZVWVYPYDYHZ-IBCQBUCCSA-N
XLogP-0.98
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.22
LogP ≤ 5-0.98
H-Bond Donors ≤ 53
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,4R,4aS,7aS)-1-hydroxy-4,7-bis(hydroxymethyl)-4,4a,5,7a-tetrahydro-1H-cyclopenta[c]pyran-3-one?
The IUPAC name of (1R,4R,4aS,7aS)-1-hydroxy-4,7-bis(hydroxymethyl)-4,4a,5,7a-tetrahydro-1H-cyclopenta[c]pyran-3-one (CID 5316805) is (1R,4R,4aS,7aS)-1-hydroxy-4,7-bis(hydroxymethyl)-4,4a,5,7a-tetrahydro-1H-cyclopenta[c]pyran-3-one.
What is the SMILES notation for (1R,4R,4aS,7aS)-1-hydroxy-4,7-bis(hydroxymethyl)-4,4a,5,7a-tetrahydro-1H-cyclopenta[c]pyran-3-one?
The canonical SMILES for (1R,4R,4aS,7aS)-1-hydroxy-4,7-bis(hydroxymethyl)-4,4a,5,7a-tetrahydro-1H-cyclopenta[c]pyran-3-one is O=C1O[C@@H](O)[C@@H]2C(CO)=CC[C@@H]2[C@@H]1CO.
What is the InChIKey of (1R,4R,4aS,7aS)-1-hydroxy-4,7-bis(hydroxymethyl)-4,4a,5,7a-tetrahydro-1H-cyclopenta[c]pyran-3-one?
The InChIKey is LDJZVWVYPYDYHZ-IBCQBUCCSA-N. The full InChI is InChI=1S/C10H14O5/c11-3-5-1-2-6-7(4-12)9(13)15-10(14)8(5)6/h1,6-8,10-12,14H,2-4H2/t6-,7+,8-,10-/m1/s1.
What are the key properties of (1R,4R,4aS,7aS)-1-hydroxy-4,7-bis(hydroxymethyl)-4,4a,5,7a-tetrahydro-1H-cyclopenta[c]pyran-3-one?
(1R,4R,4aS,7aS)-1-hydroxy-4,7-bis(hydroxymethyl)-4,4a,5,7a-tetrahydro-1H-cyclopenta[c]pyran-3-one has a molecular weight of 214.22 g/mol, XLogP of -0.98, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,4aS,7aS)-1-hydroxy-4,7-bis(hydroxymethyl)-4,4a,5,7a-tetrahydro-1H-cyclopenta[c]pyran-3-one is sourced from PubChem (CID 5316805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).