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

C17H30O8 — CID 58633200

IUPACmethyl (4aR,6S,8S,8aR)-6-hydroxy-2,2,3,3-tetramethyl-8-(1,2,3-trihydroxypropyl)-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(O)CO)C1
InChIInChI=1S/C17H30O8/c1-15(2)16(3,4)25-13-9(12(20)10(19)8-18)6-17(22,14(21)23-5)7-11(13)24-15/h9-13,18-20,22H,6-8H2,1-5H3/t9-,10?,11+,12?,13+,17-/m0/s1
InChIKeyNKNOBXFESVJCKM-ZLZMRTMLSA-N
MW362.42 g/mol
LogP-0.64
Rot. Bonds4

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

methyl (4aR,6S,8S,8aR)-6-hydroxy-2,2,3,3-tetramethyl-8-(1,2,3-trihydroxypropyl)-5,7,8,8a-tetrahydro-4aH-benzo[b][1,4]dioxine-6-carboxylate (PubChem CID 58633200) has the molecular formula C17H30O8 and a molecular weight of 362.42 g/mol. Its IUPAC name is methyl (4aR,6S,8S,8aR)-6-hydroxy-2,2,3,3-tetramethyl-8-(1,2,3-trihydroxypropyl)-5,7,8,8a-tetrahydro-4aH-benzo[b][1,4]dioxine-6-carboxylate.

Molecular Properties

Compound Namemethyl (4aR,6S,8S,8aR)-6-hydroxy-2,2,3,3-tetramethyl-8-(1,2,3-trihydroxypropyl)-5,7,8,8a-tetrahydro-4aH-benzo[b][1,4]dioxine-6-carboxylate
PubChem CID58633200
Molecular FormulaC17H30O8
Molecular Weight362.42 g/mol
Exact Mass362.19
IUPAC Namemethyl (4aR,6S,8S,8aR)-6-hydroxy-2,2,3,3-tetramethyl-8-(1,2,3-trihydroxypropyl)-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(O)CO)C1
InChIInChI=1S/C17H30O8/c1-15(2)16(3,4)25-13-9(12(20)10(19)8-18)6-17(22,14(21)23-5)7-11(13)24-15/h9-13,18-20,22H,6-8H2,1-5H3/t9-,10?,11+,12?,13+,17-/m0/s1
InChIKeyNKNOBXFESVJCKM-ZLZMRTMLSA-N
XLogP-0.64
TPSA125.68 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.42
LogP ≤ 5-0.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (4aR,6S,8S,8aR)-6-hydroxy-2,2,3,3-tetramethyl-8-(1,2,3-trihydroxypropyl)-5,7,8,8a-tetrahydro-4aH-benzo[b][1,4]dioxine-6-carboxylate?
The IUPAC name of methyl (4aR,6S,8S,8aR)-6-hydroxy-2,2,3,3-tetramethyl-8-(1,2,3-trihydroxypropyl)-5,7,8,8a-tetrahydro-4aH-benzo[b][1,4]dioxine-6-carboxylate (CID 58633200) is methyl (4aR,6S,8S,8aR)-6-hydroxy-2,2,3,3-tetramethyl-8-(1,2,3-trihydroxypropyl)-5,7,8,8a-tetrahydro-4aH-benzo[b][1,4]dioxine-6-carboxylate.
What is the SMILES notation for methyl (4aR,6S,8S,8aR)-6-hydroxy-2,2,3,3-tetramethyl-8-(1,2,3-trihydroxypropyl)-5,7,8,8a-tetrahydro-4aH-benzo[b][1,4]dioxine-6-carboxylate?
The canonical SMILES for methyl (4aR,6S,8S,8aR)-6-hydroxy-2,2,3,3-tetramethyl-8-(1,2,3-trihydroxypropyl)-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(O)CO)C1.
What is the InChIKey of methyl (4aR,6S,8S,8aR)-6-hydroxy-2,2,3,3-tetramethyl-8-(1,2,3-trihydroxypropyl)-5,7,8,8a-tetrahydro-4aH-benzo[b][1,4]dioxine-6-carboxylate?
The InChIKey is NKNOBXFESVJCKM-ZLZMRTMLSA-N. The full InChI is InChI=1S/C17H30O8/c1-15(2)16(3,4)25-13-9(12(20)10(19)8-18)6-17(22,14(21)23-5)7-11(13)24-15/h9-13,18-20,22H,6-8H2,1-5H3/t9-,10?,11+,12?,13+,17-/m0/s1.
What are the key properties of methyl (4aR,6S,8S,8aR)-6-hydroxy-2,2,3,3-tetramethyl-8-(1,2,3-trihydroxypropyl)-5,7,8,8a-tetrahydro-4aH-benzo[b][1,4]dioxine-6-carboxylate?
methyl (4aR,6S,8S,8aR)-6-hydroxy-2,2,3,3-tetramethyl-8-(1,2,3-trihydroxypropyl)-5,7,8,8a-tetrahydro-4aH-benzo[b][1,4]dioxine-6-carboxylate has a molecular weight of 362.42 g/mol, XLogP of -0.64, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4aR,6S,8S,8aR)-6-hydroxy-2,2,3,3-tetramethyl-8-(1,2,3-trihydroxypropyl)-5,7,8,8a-tetrahydro-4aH-benzo[b][1,4]dioxine-6-carboxylate is sourced from PubChem (CID 58633200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).