(4S)-4-[(4R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxan-5-ol

C13H22O5 — CID 58940443

IUPAC(4S)-4-[(4R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxan-5-ol
SMILESC=CC1OC(C)(C)O[C@H]1[C@H]1OC(C)(C)OCC1O
InChIInChI=1S/C13H22O5/c1-6-9-11(18-13(4,5)16-9)10-8(14)7-15-12(2,3)17-10/h6,8-11,14H,1,7H2,2-5H3/t8?,9?,10-,11+/m0/s1
InChIKeyJRSIHLDQBCWQQE-WFBLGPOFSA-N
MW258.31 g/mol
LogP1.20
Rot. Bonds2

About (4S)-4-[(4R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxan-5-ol

(4S)-4-[(4R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxan-5-ol (PubChem CID 58940443) has the molecular formula C13H22O5 and a molecular weight of 258.31 g/mol. Its IUPAC name is (4S)-4-[(4R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxan-5-ol.

Molecular Properties

Compound Name(4S)-4-[(4R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxan-5-ol
PubChem CID58940443
Molecular FormulaC13H22O5
Molecular Weight258.31 g/mol
Exact Mass258.15
IUPAC Name(4S)-4-[(4R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxan-5-ol
SMILESC=CC1OC(C)(C)O[C@H]1[C@H]1OC(C)(C)OCC1O
InChIInChI=1S/C13H22O5/c1-6-9-11(18-13(4,5)16-9)10-8(14)7-15-12(2,3)17-10/h6,8-11,14H,1,7H2,2-5H3/t8?,9?,10-,11+/m0/s1
InChIKeyJRSIHLDQBCWQQE-WFBLGPOFSA-N
XLogP1.20
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.31
LogP ≤ 51.20
H-Bond Donors ≤ 51
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 (4S)-4-[(4R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxan-5-ol?
The IUPAC name of (4S)-4-[(4R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxan-5-ol (CID 58940443) is (4S)-4-[(4R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxan-5-ol.
What is the SMILES notation for (4S)-4-[(4R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxan-5-ol?
The canonical SMILES for (4S)-4-[(4R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxan-5-ol is C=CC1OC(C)(C)O[C@H]1[C@H]1OC(C)(C)OCC1O.
What is the InChIKey of (4S)-4-[(4R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxan-5-ol?
The InChIKey is JRSIHLDQBCWQQE-WFBLGPOFSA-N. The full InChI is InChI=1S/C13H22O5/c1-6-9-11(18-13(4,5)16-9)10-8(14)7-15-12(2,3)17-10/h6,8-11,14H,1,7H2,2-5H3/t8?,9?,10-,11+/m0/s1.
What are the key properties of (4S)-4-[(4R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxan-5-ol?
(4S)-4-[(4R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxan-5-ol has a molecular weight of 258.31 g/mol, XLogP of 1.20, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[(4R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxan-5-ol is sourced from PubChem (CID 58940443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).