(3aR,5S,6aS)-2,2-dimethyl-5-(phosphorosomethyl)-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-6-one

C8H11O5P — CID 153301021

IUPAC(3aR,5S,6aS)-2,2-dimethyl-5-(phosphorosomethyl)-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-6-one
SMILESCC1(C)O[C@H]2O[C@H](CP=O)C(=O)[C@H]2O1
InChIInChI=1S/C8H11O5P/c1-8(2)12-6-5(9)4(3-14-10)11-7(6)13-8/h4,6-7H,3H2,1-2H3/t4-,6-,7-/m1/s1
InChIKeyGEGJNDKYBFTPTE-QPPQHZFASA-N
MW218.14 g/mol
LogP0.72
Rot. Bonds2

About (3aR,5S,6aS)-2,2-dimethyl-5-(phosphorosomethyl)-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-6-one

(3aR,5S,6aS)-2,2-dimethyl-5-(phosphorosomethyl)-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-6-one (PubChem CID 153301021) has the molecular formula C8H11O5P and a molecular weight of 218.14 g/mol. Its IUPAC name is (3aR,5S,6aS)-2,2-dimethyl-5-(phosphorosomethyl)-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-6-one.

Molecular Properties

Compound Name(3aR,5S,6aS)-2,2-dimethyl-5-(phosphorosomethyl)-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-6-one
PubChem CID153301021
Molecular FormulaC8H11O5P
Molecular Weight218.14 g/mol
Exact Mass218.03
IUPAC Name(3aR,5S,6aS)-2,2-dimethyl-5-(phosphorosomethyl)-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-6-one
SMILESCC1(C)O[C@H]2O[C@H](CP=O)C(=O)[C@H]2O1
InChIInChI=1S/C8H11O5P/c1-8(2)12-6-5(9)4(3-14-10)11-7(6)13-8/h4,6-7H,3H2,1-2H3/t4-,6-,7-/m1/s1
InChIKeyGEGJNDKYBFTPTE-QPPQHZFASA-N
XLogP0.72
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.14
LogP ≤ 50.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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,6aS)-2,2-dimethyl-5-(phosphorosomethyl)-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-6-one?
The IUPAC name of (3aR,5S,6aS)-2,2-dimethyl-5-(phosphorosomethyl)-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-6-one (CID 153301021) is (3aR,5S,6aS)-2,2-dimethyl-5-(phosphorosomethyl)-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-6-one.
What is the SMILES notation for (3aR,5S,6aS)-2,2-dimethyl-5-(phosphorosomethyl)-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-6-one?
The canonical SMILES for (3aR,5S,6aS)-2,2-dimethyl-5-(phosphorosomethyl)-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-6-one is CC1(C)O[C@H]2O[C@H](CP=O)C(=O)[C@H]2O1.
What is the InChIKey of (3aR,5S,6aS)-2,2-dimethyl-5-(phosphorosomethyl)-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-6-one?
The InChIKey is GEGJNDKYBFTPTE-QPPQHZFASA-N. The full InChI is InChI=1S/C8H11O5P/c1-8(2)12-6-5(9)4(3-14-10)11-7(6)13-8/h4,6-7H,3H2,1-2H3/t4-,6-,7-/m1/s1.
What are the key properties of (3aR,5S,6aS)-2,2-dimethyl-5-(phosphorosomethyl)-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-6-one?
(3aR,5S,6aS)-2,2-dimethyl-5-(phosphorosomethyl)-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-6-one has a molecular weight of 218.14 g/mol, XLogP of 0.72, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5S,6aS)-2,2-dimethyl-5-(phosphorosomethyl)-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-6-one is sourced from PubChem (CID 153301021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).