(6R)-5-dodecyl-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole

C26H42O4 — CID 5275369

IUPAC(6R)-5-dodecyl-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
SMILESCCCCCCCCCCCCC1OC2OC(C)(C)OC2[C@@H]1OCc1ccccc1
InChIInChI=1S/C26H42O4/c1-4-5-6-7-8-9-10-11-12-16-19-22-23(27-20-21-17-14-13-15-18-21)24-25(28-22)30-26(2,3)29-24/h13-15,17-18,22-25H,4-12,16,19-20H2,1-3H3/t22?,23-,24?,25?/m1/s1
InChIKeyKAWQWJIBJHTXEW-WWFYNWEGSA-N
MW418.62 g/mol
LogP6.76
Rot. Bonds14

About (6R)-5-dodecyl-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole

(6R)-5-dodecyl-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole (PubChem CID 5275369) has the molecular formula C26H42O4 and a molecular weight of 418.62 g/mol. Its IUPAC name is (6R)-5-dodecyl-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole.

Molecular Properties

Compound Name(6R)-5-dodecyl-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
PubChem CID5275369
Molecular FormulaC26H42O4
Molecular Weight418.62 g/mol
Exact Mass418.31
IUPAC Name(6R)-5-dodecyl-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
SMILESCCCCCCCCCCCCC1OC2OC(C)(C)OC2[C@@H]1OCc1ccccc1
InChIInChI=1S/C26H42O4/c1-4-5-6-7-8-9-10-11-12-16-19-22-23(27-20-21-17-14-13-15-18-21)24-25(28-22)30-26(2,3)29-24/h13-15,17-18,22-25H,4-12,16,19-20H2,1-3H3/t22?,23-,24?,25?/m1/s1
InChIKeyKAWQWJIBJHTXEW-WWFYNWEGSA-N
XLogP6.76
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.62
LogP ≤ 56.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6R)-5-dodecyl-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole?
The IUPAC name of (6R)-5-dodecyl-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole (CID 5275369) is (6R)-5-dodecyl-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole.
What is the SMILES notation for (6R)-5-dodecyl-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole?
The canonical SMILES for (6R)-5-dodecyl-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole is CCCCCCCCCCCCC1OC2OC(C)(C)OC2[C@@H]1OCc1ccccc1.
What is the InChIKey of (6R)-5-dodecyl-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole?
The InChIKey is KAWQWJIBJHTXEW-WWFYNWEGSA-N. The full InChI is InChI=1S/C26H42O4/c1-4-5-6-7-8-9-10-11-12-16-19-22-23(27-20-21-17-14-13-15-18-21)24-25(28-22)30-26(2,3)29-24/h13-15,17-18,22-25H,4-12,16,19-20H2,1-3H3/t22?,23-,24?,25?/m1/s1.
What are the key properties of (6R)-5-dodecyl-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole?
(6R)-5-dodecyl-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole has a molecular weight of 418.62 g/mol, XLogP of 6.76, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-5-dodecyl-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole is sourced from PubChem (CID 5275369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).