(3aR,4R,5R,6aS)-4-(3,3-dimethoxydecyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2,5-diol

C19H36O5 — CID 90224521

IUPAC(3aR,4R,5R,6aS)-4-(3,3-dimethoxydecyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2,5-diol
SMILESCCCCCCCC(CC[C@@H]1[C@H]2CC(O)O[C@H]2C[C@H]1O)(OC)OC
InChIInChI=1S/C19H36O5/c1-4-5-6-7-8-10-19(22-2,23-3)11-9-14-15-12-18(21)24-17(15)13-16(14)20/h14-18,20-21H,4-13H2,1-3H3/t14-,15-,16-,17+,18?/m1/s1
InChIKeyUDDFQVYCBBQQAU-VQVIJEGRSA-N
MW344.49 g/mol
LogP3.22
Rot. Bonds11

About (3aR,4R,5R,6aS)-4-(3,3-dimethoxydecyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2,5-diol

(3aR,4R,5R,6aS)-4-(3,3-dimethoxydecyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2,5-diol (PubChem CID 90224521) has the molecular formula C19H36O5 and a molecular weight of 344.49 g/mol. Its IUPAC name is (3aR,4R,5R,6aS)-4-(3,3-dimethoxydecyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2,5-diol.

Molecular Properties

Compound Name(3aR,4R,5R,6aS)-4-(3,3-dimethoxydecyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2,5-diol
PubChem CID90224521
Molecular FormulaC19H36O5
Molecular Weight344.49 g/mol
Exact Mass344.26
IUPAC Name(3aR,4R,5R,6aS)-4-(3,3-dimethoxydecyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2,5-diol
SMILESCCCCCCCC(CC[C@@H]1[C@H]2CC(O)O[C@H]2C[C@H]1O)(OC)OC
InChIInChI=1S/C19H36O5/c1-4-5-6-7-8-10-19(22-2,23-3)11-9-14-15-12-18(21)24-17(15)13-16(14)20/h14-18,20-21H,4-13H2,1-3H3/t14-,15-,16-,17+,18?/m1/s1
InChIKeyUDDFQVYCBBQQAU-VQVIJEGRSA-N
XLogP3.22
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.49
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aR,4R,5R,6aS)-4-(3,3-dimethoxydecyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2,5-diol?
The IUPAC name of (3aR,4R,5R,6aS)-4-(3,3-dimethoxydecyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2,5-diol (CID 90224521) is (3aR,4R,5R,6aS)-4-(3,3-dimethoxydecyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2,5-diol.
What is the SMILES notation for (3aR,4R,5R,6aS)-4-(3,3-dimethoxydecyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2,5-diol?
The canonical SMILES for (3aR,4R,5R,6aS)-4-(3,3-dimethoxydecyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2,5-diol is CCCCCCCC(CC[C@@H]1[C@H]2CC(O)O[C@H]2C[C@H]1O)(OC)OC.
What is the InChIKey of (3aR,4R,5R,6aS)-4-(3,3-dimethoxydecyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2,5-diol?
The InChIKey is UDDFQVYCBBQQAU-VQVIJEGRSA-N. The full InChI is InChI=1S/C19H36O5/c1-4-5-6-7-8-10-19(22-2,23-3)11-9-14-15-12-18(21)24-17(15)13-16(14)20/h14-18,20-21H,4-13H2,1-3H3/t14-,15-,16-,17+,18?/m1/s1.
What are the key properties of (3aR,4R,5R,6aS)-4-(3,3-dimethoxydecyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2,5-diol?
(3aR,4R,5R,6aS)-4-(3,3-dimethoxydecyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2,5-diol has a molecular weight of 344.49 g/mol, XLogP of 3.22, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,5R,6aS)-4-(3,3-dimethoxydecyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2,5-diol is sourced from PubChem (CID 90224521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).