5-O-[(5-methyl-2-methylidene-1,3-dioxol-4-yl)methyl] 1-O-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl] 2-[bis[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]phosphorylmethyl]pentanedioate

C27H29O18P — CID 130310741

IUPAC5-O-[(5-methyl-2-methylidene-1,3-dioxol-4-yl)methyl] 1-O-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl] 2-[bis[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]phosphorylmethyl]pentanedioate
SMILESC=C1OC(C)=C(COC(=O)CCC(CP(=O)(OCc2oc(=O)oc2C)OCc2oc(=O)oc2C)C(=O)OCc2oc(=O)oc2C)O1
InChIInChI=1S/C27H29O18P/c1-13-19(42-17(5)38-13)8-34-23(28)7-6-18(24(29)35-9-20-14(2)39-25(30)43-20)12-46(33,36-10-21-15(3)40-26(31)44-21)37-11-22-16(4)41-27(32)45-22/h18H,5-12H2,1-4H3
InChIKeyCASBOOZBDNHEJD-UHFFFAOYSA-N
MW672.49 g/mol
LogP3.61
Rot. Bonds16

About 5-O-[(5-methyl-2-methylidene-1,3-dioxol-4-yl)methyl] 1-O-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl] 2-[bis[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]phosphorylmethyl]pentanedioate

5-O-[(5-methyl-2-methylidene-1,3-dioxol-4-yl)methyl] 1-O-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl] 2-[bis[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]phosphorylmethyl]pentanedioate (PubChem CID 130310741) has the molecular formula C27H29O18P and a molecular weight of 672.49 g/mol. Its IUPAC name is 5-O-[(5-methyl-2-methylidene-1,3-dioxol-4-yl)methyl] 1-O-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl] 2-[bis[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]phosphorylmethyl]pentanedioate.

Molecular Properties

Compound Name5-O-[(5-methyl-2-methylidene-1,3-dioxol-4-yl)methyl] 1-O-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl] 2-[bis[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]phosphorylmethyl]pentanedioate
PubChem CID130310741
Molecular FormulaC27H29O18P
Molecular Weight672.49 g/mol
Exact Mass672.11
IUPAC Name5-O-[(5-methyl-2-methylidene-1,3-dioxol-4-yl)methyl] 1-O-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl] 2-[bis[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]phosphorylmethyl]pentanedioate
SMILESC=C1OC(C)=C(COC(=O)CCC(CP(=O)(OCc2oc(=O)oc2C)OCc2oc(=O)oc2C)C(=O)OCc2oc(=O)oc2C)O1
InChIInChI=1S/C27H29O18P/c1-13-19(42-17(5)38-13)8-34-23(28)7-6-18(24(29)35-9-20-14(2)39-25(30)43-20)12-46(33,36-10-21-15(3)40-26(31)44-21)37-11-22-16(4)41-27(32)45-22/h18H,5-12H2,1-4H3
InChIKeyCASBOOZBDNHEJD-UHFFFAOYSA-N
XLogP3.61
TPSA236.64 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds16
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.49
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-O-[(5-methyl-2-methylidene-1,3-dioxol-4-yl)methyl] 1-O-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl] 2-[bis[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]phosphorylmethyl]pentanedioate?
The IUPAC name of 5-O-[(5-methyl-2-methylidene-1,3-dioxol-4-yl)methyl] 1-O-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl] 2-[bis[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]phosphorylmethyl]pentanedioate (CID 130310741) is 5-O-[(5-methyl-2-methylidene-1,3-dioxol-4-yl)methyl] 1-O-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl] 2-[bis[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]phosphorylmethyl]pentanedioate.
What is the SMILES notation for 5-O-[(5-methyl-2-methylidene-1,3-dioxol-4-yl)methyl] 1-O-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl] 2-[bis[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]phosphorylmethyl]pentanedioate?
The canonical SMILES for 5-O-[(5-methyl-2-methylidene-1,3-dioxol-4-yl)methyl] 1-O-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl] 2-[bis[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]phosphorylmethyl]pentanedioate is C=C1OC(C)=C(COC(=O)CCC(CP(=O)(OCc2oc(=O)oc2C)OCc2oc(=O)oc2C)C(=O)OCc2oc(=O)oc2C)O1.
What is the InChIKey of 5-O-[(5-methyl-2-methylidene-1,3-dioxol-4-yl)methyl] 1-O-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl] 2-[bis[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]phosphorylmethyl]pentanedioate?
The InChIKey is CASBOOZBDNHEJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29O18P/c1-13-19(42-17(5)38-13)8-34-23(28)7-6-18(24(29)35-9-20-14(2)39-25(30)43-20)12-46(33,36-10-21-15(3)40-26(31)44-21)37-11-22-16(4)41-27(32)45-22/h18H,5-12H2,1-4H3.
What are the key properties of 5-O-[(5-methyl-2-methylidene-1,3-dioxol-4-yl)methyl] 1-O-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl] 2-[bis[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]phosphorylmethyl]pentanedioate?
5-O-[(5-methyl-2-methylidene-1,3-dioxol-4-yl)methyl] 1-O-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl] 2-[bis[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]phosphorylmethyl]pentanedioate has a molecular weight of 672.49 g/mol, XLogP of 3.61, 16 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-[(5-methyl-2-methylidene-1,3-dioxol-4-yl)methyl] 1-O-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl] 2-[bis[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]phosphorylmethyl]pentanedioate is sourced from PubChem (CID 130310741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).