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

C19H34O5 — CID 58633208

IUPACmethyl (4aR,6S,8S,8aR)-6-hydroxy-2,2,3,3-tetramethyl-8-(3-methylbutan-2-yl)-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(C)C(C)C)C1
InChIInChI=1S/C19H34O5/c1-11(2)12(3)13-9-19(21,16(20)22-8)10-14-15(13)24-18(6,7)17(4,5)23-14/h11-15,21H,9-10H2,1-8H3/t12?,13-,14+,15+,19-/m0/s1
InChIKeyPZDWEQALQUAJGC-LGKDBTBBSA-N
MW342.48 g/mol
LogP2.93
Rot. Bonds3

About methyl (4aR,6S,8S,8aR)-6-hydroxy-2,2,3,3-tetramethyl-8-(3-methylbutan-2-yl)-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-(3-methylbutan-2-yl)-5,7,8,8a-tetrahydro-4aH-benzo[b][1,4]dioxine-6-carboxylate (PubChem CID 58633208) has the molecular formula C19H34O5 and a molecular weight of 342.48 g/mol. Its IUPAC name is methyl (4aR,6S,8S,8aR)-6-hydroxy-2,2,3,3-tetramethyl-8-(3-methylbutan-2-yl)-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-(3-methylbutan-2-yl)-5,7,8,8a-tetrahydro-4aH-benzo[b][1,4]dioxine-6-carboxylate
PubChem CID58633208
Molecular FormulaC19H34O5
Molecular Weight342.48 g/mol
Exact Mass342.24
IUPAC Namemethyl (4aR,6S,8S,8aR)-6-hydroxy-2,2,3,3-tetramethyl-8-(3-methylbutan-2-yl)-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(C)C(C)C)C1
InChIInChI=1S/C19H34O5/c1-11(2)12(3)13-9-19(21,16(20)22-8)10-14-15(13)24-18(6,7)17(4,5)23-14/h11-15,21H,9-10H2,1-8H3/t12?,13-,14+,15+,19-/m0/s1
InChIKeyPZDWEQALQUAJGC-LGKDBTBBSA-N
XLogP2.93
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.48
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of methyl (4aR,6S,8S,8aR)-6-hydroxy-2,2,3,3-tetramethyl-8-(3-methylbutan-2-yl)-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-(3-methylbutan-2-yl)-5,7,8,8a-tetrahydro-4aH-benzo[b][1,4]dioxine-6-carboxylate (CID 58633208) is methyl (4aR,6S,8S,8aR)-6-hydroxy-2,2,3,3-tetramethyl-8-(3-methylbutan-2-yl)-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-(3-methylbutan-2-yl)-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-(3-methylbutan-2-yl)-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(C)C(C)C)C1.
What is the InChIKey of methyl (4aR,6S,8S,8aR)-6-hydroxy-2,2,3,3-tetramethyl-8-(3-methylbutan-2-yl)-5,7,8,8a-tetrahydro-4aH-benzo[b][1,4]dioxine-6-carboxylate?
The InChIKey is PZDWEQALQUAJGC-LGKDBTBBSA-N. The full InChI is InChI=1S/C19H34O5/c1-11(2)12(3)13-9-19(21,16(20)22-8)10-14-15(13)24-18(6,7)17(4,5)23-14/h11-15,21H,9-10H2,1-8H3/t12?,13-,14+,15+,19-/m0/s1.
What are the key properties of methyl (4aR,6S,8S,8aR)-6-hydroxy-2,2,3,3-tetramethyl-8-(3-methylbutan-2-yl)-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-(3-methylbutan-2-yl)-5,7,8,8a-tetrahydro-4aH-benzo[b][1,4]dioxine-6-carboxylate has a molecular weight of 342.48 g/mol, XLogP of 2.93, 3 rotatable bonds, 1 hydrogen bond donors, and 5 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-(3-methylbutan-2-yl)-5,7,8,8a-tetrahydro-4aH-benzo[b][1,4]dioxine-6-carboxylate is sourced from PubChem (CID 58633208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).