(3aR,4R,5R,6aS)-4-(dimethoxymethyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol

C15H26O6 — CID 134998392

IUPAC(3aR,4R,5R,6aS)-4-(dimethoxymethyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol
SMILESCOC(OC)[C@@H]1[C@H]2CC(O)O[C@H]2C[C@H]1OC1CCCCO1
InChIInChI=1S/C15H26O6/c1-17-15(18-2)14-9-7-12(16)20-10(9)8-11(14)21-13-5-3-4-6-19-13/h9-16H,3-8H2,1-2H3/t9-,10-,11+,12?,13?,14+/m0/s1
InChIKeyIZQVQOPARACPDB-YUXHRAGNSA-N
MW302.37 g/mol
LogP1.26
Rot. Bonds5

About (3aR,4R,5R,6aS)-4-(dimethoxymethyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol

(3aR,4R,5R,6aS)-4-(dimethoxymethyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol (PubChem CID 134998392) has the molecular formula C15H26O6 and a molecular weight of 302.37 g/mol. Its IUPAC name is (3aR,4R,5R,6aS)-4-(dimethoxymethyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol.

Molecular Properties

Compound Name(3aR,4R,5R,6aS)-4-(dimethoxymethyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol
PubChem CID134998392
Molecular FormulaC15H26O6
Molecular Weight302.37 g/mol
Exact Mass302.17
IUPAC Name(3aR,4R,5R,6aS)-4-(dimethoxymethyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol
SMILESCOC(OC)[C@@H]1[C@H]2CC(O)O[C@H]2C[C@H]1OC1CCCCO1
InChIInChI=1S/C15H26O6/c1-17-15(18-2)14-9-7-12(16)20-10(9)8-11(14)21-13-5-3-4-6-19-13/h9-16H,3-8H2,1-2H3/t9-,10-,11+,12?,13?,14+/m0/s1
InChIKeyIZQVQOPARACPDB-YUXHRAGNSA-N
XLogP1.26
TPSA66.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (3aR,4R,5R,6aS)-4-(dimethoxymethyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol with MolForge

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Related Compounds

(1S,3R,4aR,5R,7S,7aS)-1,3-dimethoxy-7-methyl-3,4,4a,5,6,7a-hexahydro-1H-cyclopenta[c]pyran-5,7-diol
CID 14486937
(1S,4S,5R,6S,7R,9S,11S)-9-methoxy-2,10-dioxatricyclo[5.3.1.04,11]undecane-4,5,6-triol
CID 14413755
(1R,4S,5R,6S,7R,11S)-6-methoxy-2,10-dioxatricyclo[5.3.1.04,11]undecane-4,5-diol
CID 102153621
(4S,10S)-3,5-dioxatricyclo[5.2.1.04,8]decan-10-ol
CID 134968430
(1R,4R,6S,7R,11R)-2,10-dioxatricyclo[5.3.1.04,11]undecan-6-ol
CID 138979762
(1S,4S,6R,7S,11S)-2,10-dioxatricyclo[5.3.1.04,11]undecan-6-ol
CID 138979764
(3aR,4R,5R,6aS)-4-(4,4-difluoro-3-hydroxyoctyl)-5-(tetrahydro-2H-pyran-2-yloxy)hexahydro-2H-cyclopenta[b]furan-2-ol
CID 15222226
(3aR,4R,5R,6aS)-4-[(3R,4R)-4-fluoro-3-(oxan-2-yloxy)octyl]-5-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol
CID 54231421
(3aR,4R,5R,6aS)-4-[(3S,4R)-4-fluoro-3-(oxan-2-yloxy)octyl]-5-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol
CID 56608993
(2R,5R,6aS)-4-(4,4-difluoro-3-hydroxy-7-methyloctyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol
CID 67577011
4-(4,4-difluoro-3-hydroxy-7-methyloctyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol
CID 77317010
(2R,4R)-4-[(3S)-4,4-difluoro-3-hydroxyoctyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol
CID 89691788

Frequently Asked Questions

What is the IUPAC name of (3aR,4R,5R,6aS)-4-(dimethoxymethyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol?
The IUPAC name of (3aR,4R,5R,6aS)-4-(dimethoxymethyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol (CID 134998392) is (3aR,4R,5R,6aS)-4-(dimethoxymethyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol.
What is the SMILES notation for (3aR,4R,5R,6aS)-4-(dimethoxymethyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol?
The canonical SMILES for (3aR,4R,5R,6aS)-4-(dimethoxymethyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol is COC(OC)[C@@H]1[C@H]2CC(O)O[C@H]2C[C@H]1OC1CCCCO1.
What is the InChIKey of (3aR,4R,5R,6aS)-4-(dimethoxymethyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol?
The InChIKey is IZQVQOPARACPDB-YUXHRAGNSA-N. The full InChI is InChI=1S/C15H26O6/c1-17-15(18-2)14-9-7-12(16)20-10(9)8-11(14)21-13-5-3-4-6-19-13/h9-16H,3-8H2,1-2H3/t9-,10-,11+,12?,13?,14+/m0/s1.
What are the key properties of (3aR,4R,5R,6aS)-4-(dimethoxymethyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol?
(3aR,4R,5R,6aS)-4-(dimethoxymethyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol has a molecular weight of 302.37 g/mol, XLogP of 1.26, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,5R,6aS)-4-(dimethoxymethyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol is sourced from PubChem (CID 134998392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).