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

C15H22O6 — CID 11437976

IUPAC(2S,3S,4aS,5S,8aR)-5-hydroxy-2,3-dimethoxy-2,3-dimethyl-5-prop-2-enyl-4a,8a-dihydro-1,4-benzodioxin-6-one
SMILESC=CC[C@@]1(O)C(=O)C=C[C@H]2O[C@](C)(OC)[C@@](C)(OC)O[C@@H]21
InChIInChI=1S/C15H22O6/c1-6-9-15(17)11(16)8-7-10-12(15)21-14(3,19-5)13(2,18-4)20-10/h6-8,10,12,17H,1,9H2,2-5H3/t10-,12+,13+,14+,15-/m1/s1
InChIKeyQNQMJQIELUHZIF-QPGZIWCOSA-N
MW298.34 g/mol
LogP0.94
Rot. Bonds4

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

(2S,3S,4aS,5S,8aR)-5-hydroxy-2,3-dimethoxy-2,3-dimethyl-5-prop-2-enyl-4a,8a-dihydro-1,4-benzodioxin-6-one (PubChem CID 11437976) has the molecular formula C15H22O6 and a molecular weight of 298.34 g/mol. Its IUPAC name is (2S,3S,4aS,5S,8aR)-5-hydroxy-2,3-dimethoxy-2,3-dimethyl-5-prop-2-enyl-4a,8a-dihydro-1,4-benzodioxin-6-one.

Molecular Properties

Compound Name(2S,3S,4aS,5S,8aR)-5-hydroxy-2,3-dimethoxy-2,3-dimethyl-5-prop-2-enyl-4a,8a-dihydro-1,4-benzodioxin-6-one
PubChem CID11437976
Molecular FormulaC15H22O6
Molecular Weight298.34 g/mol
Exact Mass298.14
IUPAC Name(2S,3S,4aS,5S,8aR)-5-hydroxy-2,3-dimethoxy-2,3-dimethyl-5-prop-2-enyl-4a,8a-dihydro-1,4-benzodioxin-6-one
SMILESC=CC[C@@]1(O)C(=O)C=C[C@H]2O[C@](C)(OC)[C@@](C)(OC)O[C@@H]21
InChIInChI=1S/C15H22O6/c1-6-9-15(17)11(16)8-7-10-12(15)21-14(3,19-5)13(2,18-4)20-10/h6-8,10,12,17H,1,9H2,2-5H3/t10-,12+,13+,14+,15-/m1/s1
InChIKeyQNQMJQIELUHZIF-QPGZIWCOSA-N
XLogP0.94
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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(1S,5R,6R)-5-[(E)-3,3-diethoxyprop-1-enyl]-5-hydroxy-7-oxabicyclo[4.1.0]hept-3-en-2-one
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(4S,5R)-4-[(2S,3R)-3-hydroxy-2,3-dimethoxybutan-2-yl]oxy-5-methylcyclohex-2-en-1-one
CID 89338518
(4S,5S,6R)-4,6-dihydroxy-5-(methoxymethoxy)-6-methylcyclohex-2-en-1-one
CID 11195019
(2S,3S,4aR,5R,8aR)-2,3-dimethoxy-2,3-dimethyl-5-prop-2-enyl-5,8a-dihydro-4aH-1,4-benzodioxin-6-one
CID 11266040
(1R,5S,9R,13S)-9-hydroxy-3,3-dimethyl-2,4-dioxatricyclo[7.3.1.05,13]trideca-6,11-dien-8-one
CID 11333817
(2S,3S,4aR,5S,8aR)-2,3-dimethoxy-5-(methoxymethyl)-2,3-dimethyl-5,8a-dihydro-4aH-1,4-benzodioxin-6-one
CID 16061886
11-hydroxy-8-[(E)-3-hydroxy-3-methylbut-1-enyl]-3,3,11-trimethyl-1,5-dioxaspiro[5.5]undec-7-en-9-one
CID 49788320
(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
(3aS,7R,7aS)-7-hydroxy-2,2-dimethyl-3a-prop-2-enyl-7,7a-dihydro-1,3-benzodioxol-4-one
CID 71658844
(3aR,7S,7aR)-7-hydroxy-2,2-dimethyl-7a-prop-2-enyl-3a,7-dihydro-1,3-benzodioxol-4-one
CID 71658959

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4aS,5S,8aR)-5-hydroxy-2,3-dimethoxy-2,3-dimethyl-5-prop-2-enyl-4a,8a-dihydro-1,4-benzodioxin-6-one?
The IUPAC name of (2S,3S,4aS,5S,8aR)-5-hydroxy-2,3-dimethoxy-2,3-dimethyl-5-prop-2-enyl-4a,8a-dihydro-1,4-benzodioxin-6-one (CID 11437976) is (2S,3S,4aS,5S,8aR)-5-hydroxy-2,3-dimethoxy-2,3-dimethyl-5-prop-2-enyl-4a,8a-dihydro-1,4-benzodioxin-6-one.
What is the SMILES notation for (2S,3S,4aS,5S,8aR)-5-hydroxy-2,3-dimethoxy-2,3-dimethyl-5-prop-2-enyl-4a,8a-dihydro-1,4-benzodioxin-6-one?
The canonical SMILES for (2S,3S,4aS,5S,8aR)-5-hydroxy-2,3-dimethoxy-2,3-dimethyl-5-prop-2-enyl-4a,8a-dihydro-1,4-benzodioxin-6-one is C=CC[C@@]1(O)C(=O)C=C[C@H]2O[C@](C)(OC)[C@@](C)(OC)O[C@@H]21.
What is the InChIKey of (2S,3S,4aS,5S,8aR)-5-hydroxy-2,3-dimethoxy-2,3-dimethyl-5-prop-2-enyl-4a,8a-dihydro-1,4-benzodioxin-6-one?
The InChIKey is QNQMJQIELUHZIF-QPGZIWCOSA-N. The full InChI is InChI=1S/C15H22O6/c1-6-9-15(17)11(16)8-7-10-12(15)21-14(3,19-5)13(2,18-4)20-10/h6-8,10,12,17H,1,9H2,2-5H3/t10-,12+,13+,14+,15-/m1/s1.
What are the key properties of (2S,3S,4aS,5S,8aR)-5-hydroxy-2,3-dimethoxy-2,3-dimethyl-5-prop-2-enyl-4a,8a-dihydro-1,4-benzodioxin-6-one?
(2S,3S,4aS,5S,8aR)-5-hydroxy-2,3-dimethoxy-2,3-dimethyl-5-prop-2-enyl-4a,8a-dihydro-1,4-benzodioxin-6-one has a molecular weight of 298.34 g/mol, XLogP of 0.94, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4aS,5S,8aR)-5-hydroxy-2,3-dimethoxy-2,3-dimethyl-5-prop-2-enyl-4a,8a-dihydro-1,4-benzodioxin-6-one is sourced from PubChem (CID 11437976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).