(3S,5S,6S)-5,6-dimethoxy-5,6-dimethyl-3-prop-2-enyl-1,4-dioxan-2-one

C11H18O5 — CID 134918514

IUPAC(3S,5S,6S)-5,6-dimethoxy-5,6-dimethyl-3-prop-2-enyl-1,4-dioxan-2-one
SMILESC=CC[C@@H]1O[C@](C)(OC)[C@@](C)(OC)OC1=O
InChIInChI=1S/C11H18O5/c1-6-7-8-9(12)16-11(3,14-5)10(2,13-4)15-8/h6,8H,1,7H2,2-5H3/t8-,10-,11-/m0/s1
InChIKeyBJELISUNQBSMGB-LSJOCFKGSA-N
MW230.26 g/mol
LogP1.23
Rot. Bonds4

About (3S,5S,6S)-5,6-dimethoxy-5,6-dimethyl-3-prop-2-enyl-1,4-dioxan-2-one

(3S,5S,6S)-5,6-dimethoxy-5,6-dimethyl-3-prop-2-enyl-1,4-dioxan-2-one (PubChem CID 134918514) has the molecular formula C11H18O5 and a molecular weight of 230.26 g/mol. Its IUPAC name is (3S,5S,6S)-5,6-dimethoxy-5,6-dimethyl-3-prop-2-enyl-1,4-dioxan-2-one.

Molecular Properties

Compound Name(3S,5S,6S)-5,6-dimethoxy-5,6-dimethyl-3-prop-2-enyl-1,4-dioxan-2-one
PubChem CID134918514
Molecular FormulaC11H18O5
Molecular Weight230.26 g/mol
Exact Mass230.12
IUPAC Name(3S,5S,6S)-5,6-dimethoxy-5,6-dimethyl-3-prop-2-enyl-1,4-dioxan-2-one
SMILESC=CC[C@@H]1O[C@](C)(OC)[C@@](C)(OC)OC1=O
InChIInChI=1S/C11H18O5/c1-6-7-8-9(12)16-11(3,14-5)10(2,13-4)15-8/h6,8H,1,7H2,2-5H3/t8-,10-,11-/m0/s1
InChIKeyBJELISUNQBSMGB-LSJOCFKGSA-N
XLogP1.23
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.26
LogP ≤ 51.23
H-Bond Donors ≤ 50
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 (3S,5S,6S)-5,6-dimethoxy-5,6-dimethyl-3-prop-2-enyl-1,4-dioxan-2-one?
The IUPAC name of (3S,5S,6S)-5,6-dimethoxy-5,6-dimethyl-3-prop-2-enyl-1,4-dioxan-2-one (CID 134918514) is (3S,5S,6S)-5,6-dimethoxy-5,6-dimethyl-3-prop-2-enyl-1,4-dioxan-2-one.
What is the SMILES notation for (3S,5S,6S)-5,6-dimethoxy-5,6-dimethyl-3-prop-2-enyl-1,4-dioxan-2-one?
The canonical SMILES for (3S,5S,6S)-5,6-dimethoxy-5,6-dimethyl-3-prop-2-enyl-1,4-dioxan-2-one is C=CC[C@@H]1O[C@](C)(OC)[C@@](C)(OC)OC1=O.
What is the InChIKey of (3S,5S,6S)-5,6-dimethoxy-5,6-dimethyl-3-prop-2-enyl-1,4-dioxan-2-one?
The InChIKey is BJELISUNQBSMGB-LSJOCFKGSA-N. The full InChI is InChI=1S/C11H18O5/c1-6-7-8-9(12)16-11(3,14-5)10(2,13-4)15-8/h6,8H,1,7H2,2-5H3/t8-,10-,11-/m0/s1.
What are the key properties of (3S,5S,6S)-5,6-dimethoxy-5,6-dimethyl-3-prop-2-enyl-1,4-dioxan-2-one?
(3S,5S,6S)-5,6-dimethoxy-5,6-dimethyl-3-prop-2-enyl-1,4-dioxan-2-one has a molecular weight of 230.26 g/mol, XLogP of 1.23, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S,6S)-5,6-dimethoxy-5,6-dimethyl-3-prop-2-enyl-1,4-dioxan-2-one is sourced from PubChem (CID 134918514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).