methyl (2S,3S,4aR,6S,8S,8aR)-6-hydroxy-2,3-dimethoxy-2,3-dimethyl-8-prop-2-enoxy-5,7,8,8a-tetrahydro-4aH-benzo[b][1,4]dioxine-6-carboxylate

C17H28O8 — CID 10937288

IUPACmethyl (2S,3S,4aR,6S,8S,8aR)-6-hydroxy-2,3-dimethoxy-2,3-dimethyl-8-prop-2-enoxy-5,7,8,8a-tetrahydro-4aH-benzo[b][1,4]dioxine-6-carboxylate
SMILESC=CCO[C@H]1C[C@@](O)(C(=O)OC)C[C@H]2O[C@](C)(OC)[C@@](C)(OC)O[C@H]12
InChIInChI=1S/C17H28O8/c1-7-8-23-11-9-17(19,14(18)20-4)10-12-13(11)25-16(3,22-6)15(2,21-5)24-12/h7,11-13,19H,1,8-10H2,2-6H3/t11-,12+,13+,15-,16-,17-/m0/s1
InChIKeyGWOUZVVCBWKKFA-TWSGEUAMSA-N
MW360.40 g/mol
LogP0.76
Rot. Bonds6

About methyl (2S,3S,4aR,6S,8S,8aR)-6-hydroxy-2,3-dimethoxy-2,3-dimethyl-8-prop-2-enoxy-5,7,8,8a-tetrahydro-4aH-benzo[b][1,4]dioxine-6-carboxylate

methyl (2S,3S,4aR,6S,8S,8aR)-6-hydroxy-2,3-dimethoxy-2,3-dimethyl-8-prop-2-enoxy-5,7,8,8a-tetrahydro-4aH-benzo[b][1,4]dioxine-6-carboxylate (PubChem CID 10937288) has the molecular formula C17H28O8 and a molecular weight of 360.40 g/mol. Its IUPAC name is methyl (2S,3S,4aR,6S,8S,8aR)-6-hydroxy-2,3-dimethoxy-2,3-dimethyl-8-prop-2-enoxy-5,7,8,8a-tetrahydro-4aH-benzo[b][1,4]dioxine-6-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S,4aR,6S,8S,8aR)-6-hydroxy-2,3-dimethoxy-2,3-dimethyl-8-prop-2-enoxy-5,7,8,8a-tetrahydro-4aH-benzo[b][1,4]dioxine-6-carboxylate
PubChem CID10937288
Molecular FormulaC17H28O8
Molecular Weight360.40 g/mol
Exact Mass360.18
IUPAC Namemethyl (2S,3S,4aR,6S,8S,8aR)-6-hydroxy-2,3-dimethoxy-2,3-dimethyl-8-prop-2-enoxy-5,7,8,8a-tetrahydro-4aH-benzo[b][1,4]dioxine-6-carboxylate
SMILESC=CCO[C@H]1C[C@@](O)(C(=O)OC)C[C@H]2O[C@](C)(OC)[C@@](C)(OC)O[C@H]12
InChIInChI=1S/C17H28O8/c1-7-8-23-11-9-17(19,14(18)20-4)10-12-13(11)25-16(3,22-6)15(2,21-5)24-12/h7,11-13,19H,1,8-10H2,2-6H3/t11-,12+,13+,15-,16-,17-/m0/s1
InChIKeyGWOUZVVCBWKKFA-TWSGEUAMSA-N
XLogP0.76
TPSA92.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.40
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl (2S,3S,4aR,6S,8S,8aR)-6-hydroxy-2,3-dimethoxy-2,3-dimethyl-8-prop-2-enoxy-5,7,8,8a-tetrahydro-4aH-benzo[b][1,4]dioxine-6-carboxylate with MolForge

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Related Compounds

methyl (6R,8aS)-6-hydroxy-2,3-dimethoxy-2,3-dimethyl-8-oxo-4a,5,7,8a-tetrahydrobenzo[b][1,4]dioxine-6-carboxylate
CID 6612753
methyl (2S,3S,4aR,6R,8R,8aS)-8-bis(phenylmethoxy)phosphoryloxy-6-hydroxy-2,3-dimethoxy-2,3-dimethyl-5,7,8,8a-tetrahydro-4aH-benzo[b][1,4]dioxine-6-carboxylate
CID 11353707
methyl (2S,3S,4aR,6S,8S,8aR)-8-(2-cyanoethyl)-6-hydroxy-2,3-dimethoxy-2,3-dimethyl-5,7,8,8a-tetrahydro-4aH-benzo[b][1,4]dioxine-6-carboxylate
CID 58215513
methyl (4aR,6S,8S,8aR)-8-(1,2-dihydroxypropyl)-6-hydroxy-2,2,3,3-tetramethyl-5,7,8,8a-tetrahydro-4aH-benzo[b][1,4]dioxine-6-carboxylate
CID 58633206
methyl 8-hydroxy-6-methoxy-2,3,4,5a,6,7,9,9a-octahydrobenzo[b][1,4]dioxepine-8-carboxylate
CID 20651727
(2S,3S,4aR,6S,8Z,8aR)-6-hydroxy-8-hydroxyimino-2,3-dimethoxy-2,3-dimethyl-4a,5,7,8a-tetrahydrobenzo[b][1,4]dioxine-6-carboxylic acid
CID 101196954
methyl (3aR,5R,7S,7aR)-7-benzoyloxy-5-hydroxyspiro[4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]-5-carboxylate
CID 129438681
(3aR,5R,7S,7aS)-5-[(2-cyanophenyl)methoxy]-N-cyclopropyl-2,2-dimethyl-7-prop-2-enoxy-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxamide
CID 11922801
(3aR,5R,7aS)-5-[(2-cyanophenyl)methoxy]-N-(cyclopropylmethyl)-2,2-dimethyl-7-prop-2-enoxy-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxamide
CID 42811967
methyl (2S,3S,4aR,8aR)-7-fluoro-2,3-dimethoxy-2,3-dimethyl-8,8a-dihydro-4aH-1,4-benzodioxine-7-carboxylate
CID 11150854
(3aR,4S,6R,7aR)-6-methoxy-6-methoxycarbonyl-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-carboxylic acid
CID 10968231
dimethyl 2-ethenylcyclopropane-1,1-dicarboxylate
CID 10464992

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S,4aR,6S,8S,8aR)-6-hydroxy-2,3-dimethoxy-2,3-dimethyl-8-prop-2-enoxy-5,7,8,8a-tetrahydro-4aH-benzo[b][1,4]dioxine-6-carboxylate?
The IUPAC name of methyl (2S,3S,4aR,6S,8S,8aR)-6-hydroxy-2,3-dimethoxy-2,3-dimethyl-8-prop-2-enoxy-5,7,8,8a-tetrahydro-4aH-benzo[b][1,4]dioxine-6-carboxylate (CID 10937288) is methyl (2S,3S,4aR,6S,8S,8aR)-6-hydroxy-2,3-dimethoxy-2,3-dimethyl-8-prop-2-enoxy-5,7,8,8a-tetrahydro-4aH-benzo[b][1,4]dioxine-6-carboxylate.
What is the SMILES notation for methyl (2S,3S,4aR,6S,8S,8aR)-6-hydroxy-2,3-dimethoxy-2,3-dimethyl-8-prop-2-enoxy-5,7,8,8a-tetrahydro-4aH-benzo[b][1,4]dioxine-6-carboxylate?
The canonical SMILES for methyl (2S,3S,4aR,6S,8S,8aR)-6-hydroxy-2,3-dimethoxy-2,3-dimethyl-8-prop-2-enoxy-5,7,8,8a-tetrahydro-4aH-benzo[b][1,4]dioxine-6-carboxylate is C=CCO[C@H]1C[C@@](O)(C(=O)OC)C[C@H]2O[C@](C)(OC)[C@@](C)(OC)O[C@H]12.
What is the InChIKey of methyl (2S,3S,4aR,6S,8S,8aR)-6-hydroxy-2,3-dimethoxy-2,3-dimethyl-8-prop-2-enoxy-5,7,8,8a-tetrahydro-4aH-benzo[b][1,4]dioxine-6-carboxylate?
The InChIKey is GWOUZVVCBWKKFA-TWSGEUAMSA-N. The full InChI is InChI=1S/C17H28O8/c1-7-8-23-11-9-17(19,14(18)20-4)10-12-13(11)25-16(3,22-6)15(2,21-5)24-12/h7,11-13,19H,1,8-10H2,2-6H3/t11-,12+,13+,15-,16-,17-/m0/s1.
What are the key properties of methyl (2S,3S,4aR,6S,8S,8aR)-6-hydroxy-2,3-dimethoxy-2,3-dimethyl-8-prop-2-enoxy-5,7,8,8a-tetrahydro-4aH-benzo[b][1,4]dioxine-6-carboxylate?
methyl (2S,3S,4aR,6S,8S,8aR)-6-hydroxy-2,3-dimethoxy-2,3-dimethyl-8-prop-2-enoxy-5,7,8,8a-tetrahydro-4aH-benzo[b][1,4]dioxine-6-carboxylate has a molecular weight of 360.40 g/mol, XLogP of 0.76, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S,4aR,6S,8S,8aR)-6-hydroxy-2,3-dimethoxy-2,3-dimethyl-8-prop-2-enoxy-5,7,8,8a-tetrahydro-4aH-benzo[b][1,4]dioxine-6-carboxylate is sourced from PubChem (CID 10937288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).