(1R,5S)-3-[di(propan-2-yloxy)phosphorylmethoxy]-6-oxabicyclo[3.1.0]hexane

C12H23O5P — CID 59796206

IUPAC(1R,5S)-3-[di(propan-2-yloxy)phosphorylmethoxy]-6-oxabicyclo[3.1.0]hexane
SMILESCC(C)OP(=O)(COC1C[C@@H]2O[C@@H]2C1)OC(C)C
InChIInChI=1S/C12H23O5P/c1-8(2)16-18(13,17-9(3)4)7-14-10-5-11-12(6-10)15-11/h8-12H,5-7H2,1-4H3/t10?,11-,12+
InChIKeyXYJFNIPBOFOQTI-YOGCLGLASA-N
MW278.29 g/mol
LogP2.93
Rot. Bonds7

About (1R,5S)-3-[di(propan-2-yloxy)phosphorylmethoxy]-6-oxabicyclo[3.1.0]hexane

(1R,5S)-3-[di(propan-2-yloxy)phosphorylmethoxy]-6-oxabicyclo[3.1.0]hexane (PubChem CID 59796206) has the molecular formula C12H23O5P and a molecular weight of 278.29 g/mol. Its IUPAC name is (1R,5S)-3-[di(propan-2-yloxy)phosphorylmethoxy]-6-oxabicyclo[3.1.0]hexane.

Molecular Properties

Compound Name(1R,5S)-3-[di(propan-2-yloxy)phosphorylmethoxy]-6-oxabicyclo[3.1.0]hexane
PubChem CID59796206
Molecular FormulaC12H23O5P
Molecular Weight278.29 g/mol
Exact Mass278.13
IUPAC Name(1R,5S)-3-[di(propan-2-yloxy)phosphorylmethoxy]-6-oxabicyclo[3.1.0]hexane
SMILESCC(C)OP(=O)(COC1C[C@@H]2O[C@@H]2C1)OC(C)C
InChIInChI=1S/C12H23O5P/c1-8(2)16-18(13,17-9(3)4)7-14-10-5-11-12(6-10)15-11/h8-12H,5-7H2,1-4H3/t10?,11-,12+
InChIKeyXYJFNIPBOFOQTI-YOGCLGLASA-N
XLogP2.93
TPSA57.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.29
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,5S)-3-[di(propan-2-yloxy)phosphorylmethoxy]-6-oxabicyclo[3.1.0]hexane?
The IUPAC name of (1R,5S)-3-[di(propan-2-yloxy)phosphorylmethoxy]-6-oxabicyclo[3.1.0]hexane (CID 59796206) is (1R,5S)-3-[di(propan-2-yloxy)phosphorylmethoxy]-6-oxabicyclo[3.1.0]hexane.
What is the SMILES notation for (1R,5S)-3-[di(propan-2-yloxy)phosphorylmethoxy]-6-oxabicyclo[3.1.0]hexane?
The canonical SMILES for (1R,5S)-3-[di(propan-2-yloxy)phosphorylmethoxy]-6-oxabicyclo[3.1.0]hexane is CC(C)OP(=O)(COC1C[C@@H]2O[C@@H]2C1)OC(C)C.
What is the InChIKey of (1R,5S)-3-[di(propan-2-yloxy)phosphorylmethoxy]-6-oxabicyclo[3.1.0]hexane?
The InChIKey is XYJFNIPBOFOQTI-YOGCLGLASA-N. The full InChI is InChI=1S/C12H23O5P/c1-8(2)16-18(13,17-9(3)4)7-14-10-5-11-12(6-10)15-11/h8-12H,5-7H2,1-4H3/t10?,11-,12+.
What are the key properties of (1R,5S)-3-[di(propan-2-yloxy)phosphorylmethoxy]-6-oxabicyclo[3.1.0]hexane?
(1R,5S)-3-[di(propan-2-yloxy)phosphorylmethoxy]-6-oxabicyclo[3.1.0]hexane has a molecular weight of 278.29 g/mol, XLogP of 2.93, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-3-[di(propan-2-yloxy)phosphorylmethoxy]-6-oxabicyclo[3.1.0]hexane is sourced from PubChem (CID 59796206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).