methyl (2S,3S,4aS,8aR)-2,3-dimethoxy-2,3-dimethyl-5-oxo-6,6-bis(prop-2-enyl)-4a,8a-dihydro-1,4-benzodioxine-7-carboxylate

C20H28O7 — CID 11682370

IUPACmethyl (2S,3S,4aS,8aR)-2,3-dimethoxy-2,3-dimethyl-5-oxo-6,6-bis(prop-2-enyl)-4a,8a-dihydro-1,4-benzodioxine-7-carboxylate
SMILESC=CCC1(CC=C)C(=O)[C@H]2O[C@](C)(OC)[C@@](C)(OC)O[C@@H]2C=C1C(=O)OC
InChIInChI=1S/C20H28O7/c1-8-10-20(11-9-2)13(17(22)23-5)12-14-15(16(20)21)27-19(4,25-7)18(3,24-6)26-14/h8-9,12,14-15H,1-2,10-11H2,3-7H3/t14-,15+,18+,19+/m1/s1
InChIKeyVCZYZTWMFRGKHG-PDWMJMLSSA-N
MW380.44 g/mol
LogP2.32
Rot. Bonds7

About methyl (2S,3S,4aS,8aR)-2,3-dimethoxy-2,3-dimethyl-5-oxo-6,6-bis(prop-2-enyl)-4a,8a-dihydro-1,4-benzodioxine-7-carboxylate

methyl (2S,3S,4aS,8aR)-2,3-dimethoxy-2,3-dimethyl-5-oxo-6,6-bis(prop-2-enyl)-4a,8a-dihydro-1,4-benzodioxine-7-carboxylate (PubChem CID 11682370) has the molecular formula C20H28O7 and a molecular weight of 380.44 g/mol. Its IUPAC name is methyl (2S,3S,4aS,8aR)-2,3-dimethoxy-2,3-dimethyl-5-oxo-6,6-bis(prop-2-enyl)-4a,8a-dihydro-1,4-benzodioxine-7-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S,4aS,8aR)-2,3-dimethoxy-2,3-dimethyl-5-oxo-6,6-bis(prop-2-enyl)-4a,8a-dihydro-1,4-benzodioxine-7-carboxylate
PubChem CID11682370
Molecular FormulaC20H28O7
Molecular Weight380.44 g/mol
Exact Mass380.18
IUPAC Namemethyl (2S,3S,4aS,8aR)-2,3-dimethoxy-2,3-dimethyl-5-oxo-6,6-bis(prop-2-enyl)-4a,8a-dihydro-1,4-benzodioxine-7-carboxylate
SMILESC=CCC1(CC=C)C(=O)[C@H]2O[C@](C)(OC)[C@@](C)(OC)O[C@@H]2C=C1C(=O)OC
InChIInChI=1S/C20H28O7/c1-8-10-20(11-9-2)13(17(22)23-5)12-14-15(16(20)21)27-19(4,25-7)18(3,24-6)26-14/h8-9,12,14-15H,1-2,10-11H2,3-7H3/t14-,15+,18+,19+/m1/s1
InChIKeyVCZYZTWMFRGKHG-PDWMJMLSSA-N
XLogP2.32
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl (2S,3S,4aS,8aR)-2,3-dimethoxy-2,3-dimethyl-5-oxo-6,6-bis(prop-2-enyl)-4a,8a-dihydro-1,4-benzodioxine-7-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S,4aS,8aR)-2,3-dimethoxy-2,3-dimethyl-5-oxo-6,6-bis(prop-2-enyl)-4a,8a-dihydro-1,4-benzodioxine-7-carboxylate?
The IUPAC name of methyl (2S,3S,4aS,8aR)-2,3-dimethoxy-2,3-dimethyl-5-oxo-6,6-bis(prop-2-enyl)-4a,8a-dihydro-1,4-benzodioxine-7-carboxylate (CID 11682370) is methyl (2S,3S,4aS,8aR)-2,3-dimethoxy-2,3-dimethyl-5-oxo-6,6-bis(prop-2-enyl)-4a,8a-dihydro-1,4-benzodioxine-7-carboxylate.
What is the SMILES notation for methyl (2S,3S,4aS,8aR)-2,3-dimethoxy-2,3-dimethyl-5-oxo-6,6-bis(prop-2-enyl)-4a,8a-dihydro-1,4-benzodioxine-7-carboxylate?
The canonical SMILES for methyl (2S,3S,4aS,8aR)-2,3-dimethoxy-2,3-dimethyl-5-oxo-6,6-bis(prop-2-enyl)-4a,8a-dihydro-1,4-benzodioxine-7-carboxylate is C=CCC1(CC=C)C(=O)[C@H]2O[C@](C)(OC)[C@@](C)(OC)O[C@@H]2C=C1C(=O)OC.
What is the InChIKey of methyl (2S,3S,4aS,8aR)-2,3-dimethoxy-2,3-dimethyl-5-oxo-6,6-bis(prop-2-enyl)-4a,8a-dihydro-1,4-benzodioxine-7-carboxylate?
The InChIKey is VCZYZTWMFRGKHG-PDWMJMLSSA-N. The full InChI is InChI=1S/C20H28O7/c1-8-10-20(11-9-2)13(17(22)23-5)12-14-15(16(20)21)27-19(4,25-7)18(3,24-6)26-14/h8-9,12,14-15H,1-2,10-11H2,3-7H3/t14-,15+,18+,19+/m1/s1.
What are the key properties of methyl (2S,3S,4aS,8aR)-2,3-dimethoxy-2,3-dimethyl-5-oxo-6,6-bis(prop-2-enyl)-4a,8a-dihydro-1,4-benzodioxine-7-carboxylate?
methyl (2S,3S,4aS,8aR)-2,3-dimethoxy-2,3-dimethyl-5-oxo-6,6-bis(prop-2-enyl)-4a,8a-dihydro-1,4-benzodioxine-7-carboxylate has a molecular weight of 380.44 g/mol, XLogP of 2.32, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S,4aS,8aR)-2,3-dimethoxy-2,3-dimethyl-5-oxo-6,6-bis(prop-2-enyl)-4a,8a-dihydro-1,4-benzodioxine-7-carboxylate is sourced from PubChem (CID 11682370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).