4,5-bis(hydroxymethyl)-3,3a,4,6a-tetrahydrocyclopenta[b]furan-2-one

C9H12O4 — CID 85303656

IUPAC4,5-bis(hydroxymethyl)-3,3a,4,6a-tetrahydrocyclopenta[b]furan-2-one
SMILESO=C1CC2C(C=C(CO)C2CO)O1
InChIInChI=1S/C9H12O4/c10-3-5-1-8-6(7(5)4-11)2-9(12)13-8/h1,6-8,10-11H,2-4H2
InChIKeySNZCOILRCAGWER-UHFFFAOYSA-N
MW184.19 g/mol
LogP-0.54
Rot. Bonds2

About 4,5-bis(hydroxymethyl)-3,3a,4,6a-tetrahydrocyclopenta[b]furan-2-one

4,5-bis(hydroxymethyl)-3,3a,4,6a-tetrahydrocyclopenta[b]furan-2-one (PubChem CID 85303656) has the molecular formula C9H12O4 and a molecular weight of 184.19 g/mol. Its IUPAC name is 4,5-bis(hydroxymethyl)-3,3a,4,6a-tetrahydrocyclopenta[b]furan-2-one.

Molecular Properties

Compound Name4,5-bis(hydroxymethyl)-3,3a,4,6a-tetrahydrocyclopenta[b]furan-2-one
PubChem CID85303656
Molecular FormulaC9H12O4
Molecular Weight184.19 g/mol
Exact Mass184.07
IUPAC Name4,5-bis(hydroxymethyl)-3,3a,4,6a-tetrahydrocyclopenta[b]furan-2-one
SMILESO=C1CC2C(C=C(CO)C2CO)O1
InChIInChI=1S/C9H12O4/c10-3-5-1-8-6(7(5)4-11)2-9(12)13-8/h1,6-8,10-11H,2-4H2
InChIKeySNZCOILRCAGWER-UHFFFAOYSA-N
XLogP-0.54
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 5-0.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Borreriagenin
CID 44583980
(3S,3aS,4R,6aS)-4-hydroxy-3,6a-bis(hydroxymethyl)-6-methyl-3a,4-dihydro-3H-cyclopenta[b]furan-2-one
CID 155511054
Pedicularislactone
CID 10888602
(3aS,5S,6E,10Z,11aR)-5-hydroxy-10-(hydroxymethyl)-6-methyl-3-methylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one
CID 14312127
(3S,3aS,5S,6E,10Z,11aS)-5-hydroxy-10-(hydroxymethyl)-3,6-dimethyl-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-one
CID 162981775
Morindacin
CID 75051830
(3S,3aS,4S,6aR)-3,4,5-tris(hydroxymethyl)-3,3a,4,6a-tetrahydrocyclopenta[b]furan-2-one
CID 101407578
(3R,3aS,4S,6aS)-3,4,5-tris(hydroxymethyl)-3,3a,4,6a-tetrahydrocyclopenta[b]furan-2-one
CID 154497027
4-hydroxy-6,6a-bis(hydroxymethyl)-3a,4-dihydro-3H-cyclopenta[b]furan-2-one
CID 5320905
(4aR,5S,7aS)-5-hydroxy-7-(hydroxymethyl)-4,4a,5,7a-tetrahydro-1H-cyclopenta[c]pyran-3-one
CID 10866992
(3aS,4S,6aS)-4-hydroxy-6,6a-bis(hydroxymethyl)-3a,4-dihydro-3H-cyclopenta[b]furan-2-one
CID 15071406
Rehmaglutin C
CID 21637649

Frequently Asked Questions

What is the IUPAC name of 4,5-bis(hydroxymethyl)-3,3a,4,6a-tetrahydrocyclopenta[b]furan-2-one?
The IUPAC name of 4,5-bis(hydroxymethyl)-3,3a,4,6a-tetrahydrocyclopenta[b]furan-2-one (CID 85303656) is 4,5-bis(hydroxymethyl)-3,3a,4,6a-tetrahydrocyclopenta[b]furan-2-one.
What is the SMILES notation for 4,5-bis(hydroxymethyl)-3,3a,4,6a-tetrahydrocyclopenta[b]furan-2-one?
The canonical SMILES for 4,5-bis(hydroxymethyl)-3,3a,4,6a-tetrahydrocyclopenta[b]furan-2-one is O=C1CC2C(C=C(CO)C2CO)O1.
What is the InChIKey of 4,5-bis(hydroxymethyl)-3,3a,4,6a-tetrahydrocyclopenta[b]furan-2-one?
The InChIKey is SNZCOILRCAGWER-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O4/c10-3-5-1-8-6(7(5)4-11)2-9(12)13-8/h1,6-8,10-11H,2-4H2.
What are the key properties of 4,5-bis(hydroxymethyl)-3,3a,4,6a-tetrahydrocyclopenta[b]furan-2-one?
4,5-bis(hydroxymethyl)-3,3a,4,6a-tetrahydrocyclopenta[b]furan-2-one has a molecular weight of 184.19 g/mol, XLogP of -0.54, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-bis(hydroxymethyl)-3,3a,4,6a-tetrahydrocyclopenta[b]furan-2-one is sourced from PubChem (CID 85303656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).