(3aR,5S,6R,6aR)-5-(diphenylphosphanylmethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol

C20H23O4P — CID 11210538

IUPAC(3aR,5S,6R,6aR)-5-(diphenylphosphanylmethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
SMILESCC1(C)O[C@H]2O[C@H](CP(c3ccccc3)c3ccccc3)[C@H](O)[C@H]2O1
InChIInChI=1S/C20H23O4P/c1-20(2)23-18-17(21)16(22-19(18)24-20)13-25(14-9-5-3-6-10-14)15-11-7-4-8-12-15/h3-12,16-19,21H,13H2,1-2H3/t16-,17+,18-,19-/m1/s1
InChIKeyLNGWZAJPNMUDAG-FCGDIQPGSA-N
MW358.37 g/mol
LogP2.36
Rot. Bonds4

About (3aR,5S,6R,6aR)-5-(diphenylphosphanylmethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol

(3aR,5S,6R,6aR)-5-(diphenylphosphanylmethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol (PubChem CID 11210538) has the molecular formula C20H23O4P and a molecular weight of 358.37 g/mol. Its IUPAC name is (3aR,5S,6R,6aR)-5-(diphenylphosphanylmethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol.

Molecular Properties

Compound Name(3aR,5S,6R,6aR)-5-(diphenylphosphanylmethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
PubChem CID11210538
Molecular FormulaC20H23O4P
Molecular Weight358.37 g/mol
Exact Mass358.13
IUPAC Name(3aR,5S,6R,6aR)-5-(diphenylphosphanylmethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
SMILESCC1(C)O[C@H]2O[C@H](CP(c3ccccc3)c3ccccc3)[C@H](O)[C@H]2O1
InChIInChI=1S/C20H23O4P/c1-20(2)23-18-17(21)16(22-19(18)24-20)13-25(14-9-5-3-6-10-14)15-11-7-4-8-12-15/h3-12,16-19,21H,13H2,1-2H3/t16-,17+,18-,19-/m1/s1
InChIKeyLNGWZAJPNMUDAG-FCGDIQPGSA-N
XLogP2.36
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.37
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aR,5S,6R,6aR)-5-(diphenylphosphanylmethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol?
The IUPAC name of (3aR,5S,6R,6aR)-5-(diphenylphosphanylmethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol (CID 11210538) is (3aR,5S,6R,6aR)-5-(diphenylphosphanylmethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol.
What is the SMILES notation for (3aR,5S,6R,6aR)-5-(diphenylphosphanylmethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol?
The canonical SMILES for (3aR,5S,6R,6aR)-5-(diphenylphosphanylmethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol is CC1(C)O[C@H]2O[C@H](CP(c3ccccc3)c3ccccc3)[C@H](O)[C@H]2O1.
What is the InChIKey of (3aR,5S,6R,6aR)-5-(diphenylphosphanylmethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol?
The InChIKey is LNGWZAJPNMUDAG-FCGDIQPGSA-N. The full InChI is InChI=1S/C20H23O4P/c1-20(2)23-18-17(21)16(22-19(18)24-20)13-25(14-9-5-3-6-10-14)15-11-7-4-8-12-15/h3-12,16-19,21H,13H2,1-2H3/t16-,17+,18-,19-/m1/s1.
What are the key properties of (3aR,5S,6R,6aR)-5-(diphenylphosphanylmethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol?
(3aR,5S,6R,6aR)-5-(diphenylphosphanylmethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol has a molecular weight of 358.37 g/mol, XLogP of 2.36, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5S,6R,6aR)-5-(diphenylphosphanylmethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol is sourced from PubChem (CID 11210538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).