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

C17H30O7 — CID 58633206

IUPACmethyl (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
SMILESCOC(=O)[C@@]1(O)C[C@H]2OC(C)(C)C(C)(C)O[C@@H]2[C@H](C(O)C(C)O)C1
InChIInChI=1S/C17H30O7/c1-9(18)12(19)10-7-17(21,14(20)22-6)8-11-13(10)24-16(4,5)15(2,3)23-11/h9-13,18-19,21H,7-8H2,1-6H3/t9?,10-,11+,12?,13+,17-/m0/s1
InChIKeyOPIASBQJQQPUNK-QNVDLVNJSA-N
MW346.42 g/mol
LogP0.38
Rot. Bonds3

About 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

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 (PubChem CID 58633206) has the molecular formula C17H30O7 and a molecular weight of 346.42 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID58633206
Molecular FormulaC17H30O7
Molecular Weight346.42 g/mol
Exact Mass346.20
IUPAC Namemethyl (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
SMILESCOC(=O)[C@@]1(O)C[C@H]2OC(C)(C)C(C)(C)O[C@@H]2[C@H](C(O)C(C)O)C1
InChIInChI=1S/C17H30O7/c1-9(18)12(19)10-7-17(21,14(20)22-6)8-11-13(10)24-16(4,5)15(2,3)23-11/h9-13,18-19,21H,7-8H2,1-6H3/t9?,10-,11+,12?,13+,17-/m0/s1
InChIKeyOPIASBQJQQPUNK-QNVDLVNJSA-N
XLogP0.38
TPSA105.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.42
LogP ≤ 50.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 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 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,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
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 1,3,4-trihydroxy-5-(3-methylbutan-2-yl)cyclohexane-1-carboxylate
CID 23573298
methyl 8-hydroxy-6-methoxy-2,3,4,5a,6,7,9,9a-octahydrobenzo[b][1,4]dioxepine-8-carboxylate
CID 20651727
(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
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
methyl 1-hydroxycyclopropane-1-carboxylate
CID 2733178
methyl (2S,3S,4aR,8aR)-7-fluoro-2,3-dimethoxy-2,3-dimethyl-8,8a-dihydro-4aH-1,4-benzodioxine-7-carboxylate
CID 11150854
methyl 1-methyl-3-(methylcarbamoyl)cyclobutane-1-carboxylate
CID 59811806
dimethyl 6-oxabicyclo[3.1.0]hexane-3,3-dicarboxylate
CID 14970965
methyl (3aR,5S,7R,7aR)-7-acetyloxy-5-hydroxy-2-phenyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxylate
CID 11056799

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)[C@@]1(O)C[C@H]2OC(C)(C)C(C)(C)O[C@@H]2[C@H](C(O)C(C)O)C1.
What is the InChIKey of 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?
The InChIKey is OPIASBQJQQPUNK-QNVDLVNJSA-N. The full InChI is InChI=1S/C17H30O7/c1-9(18)12(19)10-7-17(21,14(20)22-6)8-11-13(10)24-16(4,5)15(2,3)23-11/h9-13,18-19,21H,7-8H2,1-6H3/t9?,10-,11+,12?,13+,17-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 346.42 g/mol, XLogP of 0.38, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 58633206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).