(3aS,4S,6aS)-6,6a-bis(hydroxymethyl)-2,3,3a,4-tetrahydrocyclopenta[b]furan-4-ol

C9H14O4 — CID 154496464

IUPAC(3aS,4S,6aS)-6,6a-bis(hydroxymethyl)-2,3,3a,4-tetrahydrocyclopenta[b]furan-4-ol
SMILESOCC1=C[C@H](O)[C@@H]2CCO[C@]12CO
InChIInChI=1S/C9H14O4/c10-4-6-3-8(12)7-1-2-13-9(6,7)5-11/h3,7-8,10-12H,1-2,4-5H2/t7-,8-,9+/m0/s1
InChIKeyXPHRTHQBWCXHNY-XHNCKOQMSA-N
MW186.21 g/mol
LogP-0.95
Rot. Bonds2

About (3aS,4S,6aS)-6,6a-bis(hydroxymethyl)-2,3,3a,4-tetrahydrocyclopenta[b]furan-4-ol

(3aS,4S,6aS)-6,6a-bis(hydroxymethyl)-2,3,3a,4-tetrahydrocyclopenta[b]furan-4-ol (PubChem CID 154496464) has the molecular formula C9H14O4 and a molecular weight of 186.21 g/mol. Its IUPAC name is (3aS,4S,6aS)-6,6a-bis(hydroxymethyl)-2,3,3a,4-tetrahydrocyclopenta[b]furan-4-ol.

Molecular Properties

Compound Name(3aS,4S,6aS)-6,6a-bis(hydroxymethyl)-2,3,3a,4-tetrahydrocyclopenta[b]furan-4-ol
PubChem CID154496464
Molecular FormulaC9H14O4
Molecular Weight186.21 g/mol
Exact Mass186.09
IUPAC Name(3aS,4S,6aS)-6,6a-bis(hydroxymethyl)-2,3,3a,4-tetrahydrocyclopenta[b]furan-4-ol
SMILESOCC1=C[C@H](O)[C@@H]2CCO[C@]12CO
InChIInChI=1S/C9H14O4/c10-4-6-3-8(12)7-1-2-13-9(6,7)5-11/h3,7-8,10-12H,1-2,4-5H2/t7-,8-,9+/m0/s1
InChIKeyXPHRTHQBWCXHNY-XHNCKOQMSA-N
XLogP-0.95
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 5-0.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3aS,4S,6aS)-6,6a-bis(hydroxymethyl)-2,3,3a,4-tetrahydrocyclopenta[b]furan-4-ol with MolForge

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Related Compounds

((3Ar,4S,6Ar)-3,3A,4,6A-Tetrahydro-2H-Cyclopenta(B)Furan-4,5-Diyl)Dimethanol
CID 11084315
Jatamanin K
CID 46211184
[5-(hydroxymethyl)-3,3a,4,6a-tetrahydro-2H-cyclopenta[b]furan-4-yl]methanol
CID 14190908
(3aS,4R,6aS)-6,6a-bis(hydroxymethyl)-2,3,3a,4-tetrahydrocyclopenta[b]furan-4-ol
CID 10797629
[6a-(Hydroxymethyl)-3-methylidene-3a,4-dihydrocyclopenta[b]furan-6-yl]methanol
CID 75149777
4-hydroxy-6,6a-bis(hydroxymethyl)-3a,4-dihydro-3H-cyclopenta[b]furan-2-one
CID 5320905
(3aS,4S,6aS)-4-hydroxy-6,6a-bis(hydroxymethyl)-3a,4-dihydro-3H-cyclopenta[b]furan-2-one
CID 15071406
Rehmaglutin C
CID 21637649
(3,6-Dimethyl-2,3,3a,4-tetrahydrocyclopenta[b]furan-6a-yl)methanol
CID 5319301
[(3aS,4R,6aS)-5-(hydroxymethyl)-3,3a,4,6a-tetrahydro-2H-cyclopenta[b]furan-4-yl]methanol
CID 101625375
[(3aR,6aS)-6a-(hydroxymethyl)-2,3,3a,4-tetrahydrocyclopenta[b]furan-6-yl]methanol
CID 101260548
(2S,3aS,6aR)-2,6-dimethyl-2,3,4,6a-tetrahydrocyclopenta[b]furan-3a-ol
CID 58231579

Frequently Asked Questions

What is the IUPAC name of (3aS,4S,6aS)-6,6a-bis(hydroxymethyl)-2,3,3a,4-tetrahydrocyclopenta[b]furan-4-ol?
The IUPAC name of (3aS,4S,6aS)-6,6a-bis(hydroxymethyl)-2,3,3a,4-tetrahydrocyclopenta[b]furan-4-ol (CID 154496464) is (3aS,4S,6aS)-6,6a-bis(hydroxymethyl)-2,3,3a,4-tetrahydrocyclopenta[b]furan-4-ol.
What is the SMILES notation for (3aS,4S,6aS)-6,6a-bis(hydroxymethyl)-2,3,3a,4-tetrahydrocyclopenta[b]furan-4-ol?
The canonical SMILES for (3aS,4S,6aS)-6,6a-bis(hydroxymethyl)-2,3,3a,4-tetrahydrocyclopenta[b]furan-4-ol is OCC1=C[C@H](O)[C@@H]2CCO[C@]12CO.
What is the InChIKey of (3aS,4S,6aS)-6,6a-bis(hydroxymethyl)-2,3,3a,4-tetrahydrocyclopenta[b]furan-4-ol?
The InChIKey is XPHRTHQBWCXHNY-XHNCKOQMSA-N. The full InChI is InChI=1S/C9H14O4/c10-4-6-3-8(12)7-1-2-13-9(6,7)5-11/h3,7-8,10-12H,1-2,4-5H2/t7-,8-,9+/m0/s1.
What are the key properties of (3aS,4S,6aS)-6,6a-bis(hydroxymethyl)-2,3,3a,4-tetrahydrocyclopenta[b]furan-4-ol?
(3aS,4S,6aS)-6,6a-bis(hydroxymethyl)-2,3,3a,4-tetrahydrocyclopenta[b]furan-4-ol has a molecular weight of 186.21 g/mol, XLogP of -0.95, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,6aS)-6,6a-bis(hydroxymethyl)-2,3,3a,4-tetrahydrocyclopenta[b]furan-4-ol is sourced from PubChem (CID 154496464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).