(3S,5R,6S)-2,4-dimethyl-6-prop-2-enoxyoxane-3,5-diol

C10H18O4 — CID 58537639

IUPAC(3S,5R,6S)-2,4-dimethyl-6-prop-2-enoxyoxane-3,5-diol
SMILESC=CCO[C@H]1OC(C)[C@@H](O)C(C)[C@H]1O
InChIInChI=1S/C10H18O4/c1-4-5-13-10-9(12)6(2)8(11)7(3)14-10/h4,6-12H,1,5H2,2-3H3/t6?,7?,8-,9+,10-/m0/s1
InChIKeyLHRHGGBZPIGCOW-SIVIVCJJSA-N
MW202.25 g/mol
LogP0.29
Rot. Bonds3

About (3S,5R,6S)-2,4-dimethyl-6-prop-2-enoxyoxane-3,5-diol

(3S,5R,6S)-2,4-dimethyl-6-prop-2-enoxyoxane-3,5-diol (PubChem CID 58537639) has the molecular formula C10H18O4 and a molecular weight of 202.25 g/mol. Its IUPAC name is (3S,5R,6S)-2,4-dimethyl-6-prop-2-enoxyoxane-3,5-diol.

Molecular Properties

Compound Name(3S,5R,6S)-2,4-dimethyl-6-prop-2-enoxyoxane-3,5-diol
PubChem CID58537639
Molecular FormulaC10H18O4
Molecular Weight202.25 g/mol
Exact Mass202.12
IUPAC Name(3S,5R,6S)-2,4-dimethyl-6-prop-2-enoxyoxane-3,5-diol
SMILESC=CCO[C@H]1OC(C)[C@@H](O)C(C)[C@H]1O
InChIInChI=1S/C10H18O4/c1-4-5-13-10-9(12)6(2)8(11)7(3)14-10/h4,6-12H,1,5H2,2-3H3/t6?,7?,8-,9+,10-/m0/s1
InChIKeyLHRHGGBZPIGCOW-SIVIVCJJSA-N
XLogP0.29
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.25
LogP ≤ 50.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 (3S,5R,6S)-2,4-dimethyl-6-prop-2-enoxyoxane-3,5-diol?
The IUPAC name of (3S,5R,6S)-2,4-dimethyl-6-prop-2-enoxyoxane-3,5-diol (CID 58537639) is (3S,5R,6S)-2,4-dimethyl-6-prop-2-enoxyoxane-3,5-diol.
What is the SMILES notation for (3S,5R,6S)-2,4-dimethyl-6-prop-2-enoxyoxane-3,5-diol?
The canonical SMILES for (3S,5R,6S)-2,4-dimethyl-6-prop-2-enoxyoxane-3,5-diol is C=CCO[C@H]1OC(C)[C@@H](O)C(C)[C@H]1O.
What is the InChIKey of (3S,5R,6S)-2,4-dimethyl-6-prop-2-enoxyoxane-3,5-diol?
The InChIKey is LHRHGGBZPIGCOW-SIVIVCJJSA-N. The full InChI is InChI=1S/C10H18O4/c1-4-5-13-10-9(12)6(2)8(11)7(3)14-10/h4,6-12H,1,5H2,2-3H3/t6?,7?,8-,9+,10-/m0/s1.
What are the key properties of (3S,5R,6S)-2,4-dimethyl-6-prop-2-enoxyoxane-3,5-diol?
(3S,5R,6S)-2,4-dimethyl-6-prop-2-enoxyoxane-3,5-diol has a molecular weight of 202.25 g/mol, XLogP of 0.29, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R,6S)-2,4-dimethyl-6-prop-2-enoxyoxane-3,5-diol is sourced from PubChem (CID 58537639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).