cyclopenta-1,4-dien-1-ylmethyl (2,4,5-trimethyloxolan-3-yl) hydrogen phosphate

C13H21O5P — CID 22986564

IUPACcyclopenta-1,4-dien-1-ylmethyl (2,4,5-trimethyloxolan-3-yl) hydrogen phosphate
SMILESCC1OC(C)C(OP(=O)(O)OCC2=CCC=C2)C1C
InChIInChI=1S/C13H21O5P/c1-9-10(2)17-11(3)13(9)18-19(14,15)16-8-12-6-4-5-7-12/h4,6-7,9-11,13H,5,8H2,1-3H3,(H,14,15)
InChIKeyOFFKYUANFIQVIQ-UHFFFAOYSA-N
MW288.28 g/mol
LogP2.82
Rot. Bonds5

About cyclopenta-1,4-dien-1-ylmethyl (2,4,5-trimethyloxolan-3-yl) hydrogen phosphate

cyclopenta-1,4-dien-1-ylmethyl (2,4,5-trimethyloxolan-3-yl) hydrogen phosphate (PubChem CID 22986564) has the molecular formula C13H21O5P and a molecular weight of 288.28 g/mol. Its IUPAC name is cyclopenta-1,4-dien-1-ylmethyl (2,4,5-trimethyloxolan-3-yl) hydrogen phosphate.

Molecular Properties

Compound Namecyclopenta-1,4-dien-1-ylmethyl (2,4,5-trimethyloxolan-3-yl) hydrogen phosphate
PubChem CID22986564
Molecular FormulaC13H21O5P
Molecular Weight288.28 g/mol
Exact Mass288.11
IUPAC Namecyclopenta-1,4-dien-1-ylmethyl (2,4,5-trimethyloxolan-3-yl) hydrogen phosphate
SMILESCC1OC(C)C(OP(=O)(O)OCC2=CCC=C2)C1C
InChIInChI=1S/C13H21O5P/c1-9-10(2)17-11(3)13(9)18-19(14,15)16-8-12-6-4-5-7-12/h4,6-7,9-11,13H,5,8H2,1-3H3,(H,14,15)
InChIKeyOFFKYUANFIQVIQ-UHFFFAOYSA-N
XLogP2.82
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.28
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

cyclopenta-1,3-dien-1-ylmethyl [(2S,5S)-3,4,5-trimethyloxolan-2-yl]methyl hydrogen phosphate
CID 67949065
cyclopenta-1,3-dien-1-ylmethyl [(2S,4S,5S)-3,4,5-trimethyloxolan-2-yl]methyl hydrogen phosphate
CID 173536331
Cyclopenta-1,3-dien-1-ylmethyl (2,4,5-trimethyloxolan-3-yl) hydrogen phosphate
CID 20727799
Cyclopenta-2,4-dien-1-ylmethyl (3,4,5-trimethyloxolan-2-yl)methyl hydrogen phosphate
CID 20736162
Cyclopenta-1,3-dien-1-ylmethyl (3,4,5-trimethyloxolan-2-yl)methyl hydrogen phosphate
CID 20828051
Cyclopenta-1,4-dien-1-ylmethyl (3,4,5-trimethyloxolan-2-yl)methyl hydrogen phosphate
CID 22986565
[(E)-3-[(2R,3S,4S,5S)-3-[methoxy(methyl)phosphoryl]oxy-4,5-dimethyloxolan-2-yl]prop-2-enyl]phosphonic acid
CID 160801407

Frequently Asked Questions

What is the IUPAC name of cyclopenta-1,4-dien-1-ylmethyl (2,4,5-trimethyloxolan-3-yl) hydrogen phosphate?
The IUPAC name of cyclopenta-1,4-dien-1-ylmethyl (2,4,5-trimethyloxolan-3-yl) hydrogen phosphate (CID 22986564) is cyclopenta-1,4-dien-1-ylmethyl (2,4,5-trimethyloxolan-3-yl) hydrogen phosphate.
What is the SMILES notation for cyclopenta-1,4-dien-1-ylmethyl (2,4,5-trimethyloxolan-3-yl) hydrogen phosphate?
The canonical SMILES for cyclopenta-1,4-dien-1-ylmethyl (2,4,5-trimethyloxolan-3-yl) hydrogen phosphate is CC1OC(C)C(OP(=O)(O)OCC2=CCC=C2)C1C.
What is the InChIKey of cyclopenta-1,4-dien-1-ylmethyl (2,4,5-trimethyloxolan-3-yl) hydrogen phosphate?
The InChIKey is OFFKYUANFIQVIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21O5P/c1-9-10(2)17-11(3)13(9)18-19(14,15)16-8-12-6-4-5-7-12/h4,6-7,9-11,13H,5,8H2,1-3H3,(H,14,15).
What are the key properties of cyclopenta-1,4-dien-1-ylmethyl (2,4,5-trimethyloxolan-3-yl) hydrogen phosphate?
cyclopenta-1,4-dien-1-ylmethyl (2,4,5-trimethyloxolan-3-yl) hydrogen phosphate has a molecular weight of 288.28 g/mol, XLogP of 2.82, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopenta-1,4-dien-1-ylmethyl (2,4,5-trimethyloxolan-3-yl) hydrogen phosphate is sourced from PubChem (CID 22986564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).