(2S,3S,4aR,5S,8aR)-2,3-dimethoxy-2,3-dimethyl-5-prop-2-enyl-5,8a-dihydro-4aH-1,4-benzodioxin-6-one

C15H22O5 — CID 53474210

IUPAC(2S,3S,4aR,5S,8aR)-2,3-dimethoxy-2,3-dimethyl-5-prop-2-enyl-5,8a-dihydro-4aH-1,4-benzodioxin-6-one
SMILESC=CC[C@@H]1C(=O)C=C[C@H]2O[C@](C)(OC)[C@@](C)(OC)O[C@H]12
InChIInChI=1S/C15H22O5/c1-6-7-10-11(16)8-9-12-13(10)20-15(3,18-5)14(2,17-4)19-12/h6,8-10,12-13H,1,7H2,2-5H3/t10-,12-,13-,14+,15+/m1/s1
InChIKeyRCORWTXMUXGBMP-OLOXDWRXSA-N
MW282.34 g/mol
LogP1.83
Rot. Bonds4

About (2S,3S,4aR,5S,8aR)-2,3-dimethoxy-2,3-dimethyl-5-prop-2-enyl-5,8a-dihydro-4aH-1,4-benzodioxin-6-one

(2S,3S,4aR,5S,8aR)-2,3-dimethoxy-2,3-dimethyl-5-prop-2-enyl-5,8a-dihydro-4aH-1,4-benzodioxin-6-one (PubChem CID 53474210) has the molecular formula C15H22O5 and a molecular weight of 282.34 g/mol. Its IUPAC name is (2S,3S,4aR,5S,8aR)-2,3-dimethoxy-2,3-dimethyl-5-prop-2-enyl-5,8a-dihydro-4aH-1,4-benzodioxin-6-one.

Molecular Properties

Compound Name(2S,3S,4aR,5S,8aR)-2,3-dimethoxy-2,3-dimethyl-5-prop-2-enyl-5,8a-dihydro-4aH-1,4-benzodioxin-6-one
PubChem CID53474210
Molecular FormulaC15H22O5
Molecular Weight282.34 g/mol
Exact Mass282.15
IUPAC Name(2S,3S,4aR,5S,8aR)-2,3-dimethoxy-2,3-dimethyl-5-prop-2-enyl-5,8a-dihydro-4aH-1,4-benzodioxin-6-one
SMILESC=CC[C@@H]1C(=O)C=C[C@H]2O[C@](C)(OC)[C@@](C)(OC)O[C@H]12
InChIInChI=1S/C15H22O5/c1-6-7-10-11(16)8-9-12-13(10)20-15(3,18-5)14(2,17-4)19-12/h6,8-10,12-13H,1,7H2,2-5H3/t10-,12-,13-,14+,15+/m1/s1
InChIKeyRCORWTXMUXGBMP-OLOXDWRXSA-N
XLogP1.83
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S,3S,4aR,8aR)-2,3,4a,8a-Tetrahydro-2,3-dimethoxy-2,3-dimethyl-1,4-benzodioxin-6(5H)-one
CID 10705322
(2S,3S,4aR,8aR)-2,3,4a,8a-Tetrahydro-7-iodo-2,3-dimethoxy-2,3-dimethyl-1,4-benzodioxin-6(5H)-one
CID 10690355
(4aR,8aS)-4a-methyl-2,3,8,8a-tetrahydro-1,4-benzodioxin-7-one
CID 44238819
(3aS,7aR)-2,2,3a-trimethyl-4,7a-dihydro-1,3-benzodioxol-5-one
CID 45378978
(4aR,8aS)-4a-propan-2-yl-2,3,8,8a-tetrahydro-1,4-benzodioxin-7-one
CID 49764032
(3S,4aS,8aR)-8a-methyl-3-propan-2-yl-4a,5-dihydro-1,2,4-benzotrioxin-6-one
CID 71467252
(3S,4aS,8aR)-8a-methyl-3-propyl-4a,5-dihydro-1,2,4-benzotrioxin-6-one
CID 102293547
(3S,4aS,8aR)-3-but-3-enyl-8a-methyl-4a,5-dihydro-1,2,4-benzotrioxin-6-one
CID 102293548
(3S,4aS,8aR)-8a-ethyl-3-propan-2-yl-4a,5-dihydro-1,2,4-benzotrioxin-6-one
CID 102293552
(2S,3S,4aR,5S,8aR)-5-(3-diethoxyphosphorylprop-2-ynyl)-2,3-dimethoxy-2,3-dimethyl-5,8a-dihydro-4aH-1,4-benzodioxin-6-one
CID 102395392
(4aR,8aS)-4a-methoxy-2,3,8,8a-tetrahydro-1,4-benzodioxin-7-one
CID 102527702
(4aR,8aS)-4a-propoxy-2,3,8,8a-tetrahydro-1,4-benzodioxin-7-one
CID 102527704

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4aR,5S,8aR)-2,3-dimethoxy-2,3-dimethyl-5-prop-2-enyl-5,8a-dihydro-4aH-1,4-benzodioxin-6-one?
The IUPAC name of (2S,3S,4aR,5S,8aR)-2,3-dimethoxy-2,3-dimethyl-5-prop-2-enyl-5,8a-dihydro-4aH-1,4-benzodioxin-6-one (CID 53474210) is (2S,3S,4aR,5S,8aR)-2,3-dimethoxy-2,3-dimethyl-5-prop-2-enyl-5,8a-dihydro-4aH-1,4-benzodioxin-6-one.
What is the SMILES notation for (2S,3S,4aR,5S,8aR)-2,3-dimethoxy-2,3-dimethyl-5-prop-2-enyl-5,8a-dihydro-4aH-1,4-benzodioxin-6-one?
The canonical SMILES for (2S,3S,4aR,5S,8aR)-2,3-dimethoxy-2,3-dimethyl-5-prop-2-enyl-5,8a-dihydro-4aH-1,4-benzodioxin-6-one is C=CC[C@@H]1C(=O)C=C[C@H]2O[C@](C)(OC)[C@@](C)(OC)O[C@H]12.
What is the InChIKey of (2S,3S,4aR,5S,8aR)-2,3-dimethoxy-2,3-dimethyl-5-prop-2-enyl-5,8a-dihydro-4aH-1,4-benzodioxin-6-one?
The InChIKey is RCORWTXMUXGBMP-OLOXDWRXSA-N. The full InChI is InChI=1S/C15H22O5/c1-6-7-10-11(16)8-9-12-13(10)20-15(3,18-5)14(2,17-4)19-12/h6,8-10,12-13H,1,7H2,2-5H3/t10-,12-,13-,14+,15+/m1/s1.
What are the key properties of (2S,3S,4aR,5S,8aR)-2,3-dimethoxy-2,3-dimethyl-5-prop-2-enyl-5,8a-dihydro-4aH-1,4-benzodioxin-6-one?
(2S,3S,4aR,5S,8aR)-2,3-dimethoxy-2,3-dimethyl-5-prop-2-enyl-5,8a-dihydro-4aH-1,4-benzodioxin-6-one has a molecular weight of 282.34 g/mol, XLogP of 1.83, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4aR,5S,8aR)-2,3-dimethoxy-2,3-dimethyl-5-prop-2-enyl-5,8a-dihydro-4aH-1,4-benzodioxin-6-one is sourced from PubChem (CID 53474210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).