(4R)-4-[2-(2-heptyl-1,3-dioxan-2-yl)ethyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2,5-diol

C20H36O5 — CID 90222652

IUPAC(4R)-4-[2-(2-heptyl-1,3-dioxan-2-yl)ethyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2,5-diol
SMILESCCCCCCCC1(CC[C@H]2C(O)CC3OC(O)CC32)OCCCO1
InChIInChI=1S/C20H36O5/c1-2-3-4-5-6-9-20(23-11-7-12-24-20)10-8-15-16-13-19(22)25-18(16)14-17(15)21/h15-19,21-22H,2-14H2,1H3/t15-,16?,17?,18?,19?/m1/s1
InChIKeyBWHGJTWRUATCGV-CPZBXZKTSA-N
MW356.50 g/mol
LogP3.36
Rot. Bonds9

About (4R)-4-[2-(2-heptyl-1,3-dioxan-2-yl)ethyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2,5-diol

(4R)-4-[2-(2-heptyl-1,3-dioxan-2-yl)ethyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2,5-diol (PubChem CID 90222652) has the molecular formula C20H36O5 and a molecular weight of 356.50 g/mol. Its IUPAC name is (4R)-4-[2-(2-heptyl-1,3-dioxan-2-yl)ethyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2,5-diol.

Molecular Properties

Compound Name(4R)-4-[2-(2-heptyl-1,3-dioxan-2-yl)ethyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2,5-diol
PubChem CID90222652
Molecular FormulaC20H36O5
Molecular Weight356.50 g/mol
Exact Mass356.26
IUPAC Name(4R)-4-[2-(2-heptyl-1,3-dioxan-2-yl)ethyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2,5-diol
SMILESCCCCCCCC1(CC[C@H]2C(O)CC3OC(O)CC32)OCCCO1
InChIInChI=1S/C20H36O5/c1-2-3-4-5-6-9-20(23-11-7-12-24-20)10-8-15-16-13-19(22)25-18(16)14-17(15)21/h15-19,21-22H,2-14H2,1H3/t15-,16?,17?,18?,19?/m1/s1
InChIKeyBWHGJTWRUATCGV-CPZBXZKTSA-N
XLogP3.36
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.50
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (4R)-4-[2-(2-heptyl-1,3-dioxan-2-yl)ethyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2,5-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-[2-(2-heptyl-1,3-dioxan-2-yl)ethyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2,5-diol?
The IUPAC name of (4R)-4-[2-(2-heptyl-1,3-dioxan-2-yl)ethyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2,5-diol (CID 90222652) is (4R)-4-[2-(2-heptyl-1,3-dioxan-2-yl)ethyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2,5-diol.
What is the SMILES notation for (4R)-4-[2-(2-heptyl-1,3-dioxan-2-yl)ethyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2,5-diol?
The canonical SMILES for (4R)-4-[2-(2-heptyl-1,3-dioxan-2-yl)ethyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2,5-diol is CCCCCCCC1(CC[C@H]2C(O)CC3OC(O)CC32)OCCCO1.
What is the InChIKey of (4R)-4-[2-(2-heptyl-1,3-dioxan-2-yl)ethyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2,5-diol?
The InChIKey is BWHGJTWRUATCGV-CPZBXZKTSA-N. The full InChI is InChI=1S/C20H36O5/c1-2-3-4-5-6-9-20(23-11-7-12-24-20)10-8-15-16-13-19(22)25-18(16)14-17(15)21/h15-19,21-22H,2-14H2,1H3/t15-,16?,17?,18?,19?/m1/s1.
What are the key properties of (4R)-4-[2-(2-heptyl-1,3-dioxan-2-yl)ethyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2,5-diol?
(4R)-4-[2-(2-heptyl-1,3-dioxan-2-yl)ethyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2,5-diol has a molecular weight of 356.50 g/mol, XLogP of 3.36, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[2-(2-heptyl-1,3-dioxan-2-yl)ethyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2,5-diol is sourced from PubChem (CID 90222652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).