(E,4R,5R)-7-[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]hept-6-ene-1,4,5-triol

C13H24O5 — CID 134862119

IUPAC(E,4R,5R)-7-[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]hept-6-ene-1,4,5-triol
SMILESC[C@@H]1OC(C)(C)O[C@H]1/C=C/[C@@H](O)[C@H](O)CCCO
InChIInChI=1S/C13H24O5/c1-9-12(18-13(2,3)17-9)7-6-11(16)10(15)5-4-8-14/h6-7,9-12,14-16H,4-5,8H2,1-3H3/b7-6+/t9-,10+,11+,12-/m0/s1
InChIKeyIVCJAMFYKLKMCZ-VIKGERBVSA-N
MW260.33 g/mol
LogP0.58
Rot. Bonds6

About (E,4R,5R)-7-[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]hept-6-ene-1,4,5-triol

(E,4R,5R)-7-[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]hept-6-ene-1,4,5-triol (PubChem CID 134862119) has the molecular formula C13H24O5 and a molecular weight of 260.33 g/mol. Its IUPAC name is (E,4R,5R)-7-[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]hept-6-ene-1,4,5-triol.

Molecular Properties

Compound Name(E,4R,5R)-7-[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]hept-6-ene-1,4,5-triol
PubChem CID134862119
Molecular FormulaC13H24O5
Molecular Weight260.33 g/mol
Exact Mass260.16
IUPAC Name(E,4R,5R)-7-[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]hept-6-ene-1,4,5-triol
SMILESC[C@@H]1OC(C)(C)O[C@H]1/C=C/[C@@H](O)[C@H](O)CCCO
InChIInChI=1S/C13H24O5/c1-9-12(18-13(2,3)17-9)7-6-11(16)10(15)5-4-8-14/h6-7,9-12,14-16H,4-5,8H2,1-3H3/b7-6+/t9-,10+,11+,12-/m0/s1
InChIKeyIVCJAMFYKLKMCZ-VIKGERBVSA-N
XLogP0.58
TPSA79.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.33
LogP ≤ 50.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E,4R,5R)-7-[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]hept-6-ene-1,4,5-triol?
The IUPAC name of (E,4R,5R)-7-[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]hept-6-ene-1,4,5-triol (CID 134862119) is (E,4R,5R)-7-[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]hept-6-ene-1,4,5-triol.
What is the SMILES notation for (E,4R,5R)-7-[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]hept-6-ene-1,4,5-triol?
The canonical SMILES for (E,4R,5R)-7-[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]hept-6-ene-1,4,5-triol is C[C@@H]1OC(C)(C)O[C@H]1/C=C/[C@@H](O)[C@H](O)CCCO.
What is the InChIKey of (E,4R,5R)-7-[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]hept-6-ene-1,4,5-triol?
The InChIKey is IVCJAMFYKLKMCZ-VIKGERBVSA-N. The full InChI is InChI=1S/C13H24O5/c1-9-12(18-13(2,3)17-9)7-6-11(16)10(15)5-4-8-14/h6-7,9-12,14-16H,4-5,8H2,1-3H3/b7-6+/t9-,10+,11+,12-/m0/s1.
What are the key properties of (E,4R,5R)-7-[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]hept-6-ene-1,4,5-triol?
(E,4R,5R)-7-[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]hept-6-ene-1,4,5-triol has a molecular weight of 260.33 g/mol, XLogP of 0.58, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4R,5R)-7-[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]hept-6-ene-1,4,5-triol is sourced from PubChem (CID 134862119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).