methyl (2S,3S,4aR,5S,8aR)-2,3-dimethoxy-2,3,5-trimethyl-7-oxo-6-prop-2-enyl-4a,5,8,8a-tetrahydrobenzo[b][1,4]dioxine-6-carboxylate

C18H28O7 — CID 164681108

IUPACmethyl (2S,3S,4aR,5S,8aR)-2,3-dimethoxy-2,3,5-trimethyl-7-oxo-6-prop-2-enyl-4a,5,8,8a-tetrahydrobenzo[b][1,4]dioxine-6-carboxylate
SMILESC=CCC1(C(=O)OC)C(=O)C[C@H]2O[C@](C)(OC)[C@@](C)(OC)O[C@@H]2[C@H]1C
InChIInChI=1S/C18H28O7/c1-8-9-18(15(20)21-5)11(2)14-12(10-13(18)19)24-16(3,22-6)17(4,23-7)25-14/h8,11-12,14H,1,9-10H2,2-7H3/t11-,12-,14-,16+,17+,18?/m1/s1
InChIKeyGCXHKUWSBAEZSQ-KYXWQBLQSA-N
MW356.42 g/mol
LogP1.84
Rot. Bonds5

About methyl (2S,3S,4aR,5S,8aR)-2,3-dimethoxy-2,3,5-trimethyl-7-oxo-6-prop-2-enyl-4a,5,8,8a-tetrahydrobenzo[b][1,4]dioxine-6-carboxylate

methyl (2S,3S,4aR,5S,8aR)-2,3-dimethoxy-2,3,5-trimethyl-7-oxo-6-prop-2-enyl-4a,5,8,8a-tetrahydrobenzo[b][1,4]dioxine-6-carboxylate (PubChem CID 164681108) has the molecular formula C18H28O7 and a molecular weight of 356.42 g/mol. Its IUPAC name is methyl (2S,3S,4aR,5S,8aR)-2,3-dimethoxy-2,3,5-trimethyl-7-oxo-6-prop-2-enyl-4a,5,8,8a-tetrahydrobenzo[b][1,4]dioxine-6-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S,4aR,5S,8aR)-2,3-dimethoxy-2,3,5-trimethyl-7-oxo-6-prop-2-enyl-4a,5,8,8a-tetrahydrobenzo[b][1,4]dioxine-6-carboxylate
PubChem CID164681108
Molecular FormulaC18H28O7
Molecular Weight356.42 g/mol
Exact Mass356.18
IUPAC Namemethyl (2S,3S,4aR,5S,8aR)-2,3-dimethoxy-2,3,5-trimethyl-7-oxo-6-prop-2-enyl-4a,5,8,8a-tetrahydrobenzo[b][1,4]dioxine-6-carboxylate
SMILESC=CCC1(C(=O)OC)C(=O)C[C@H]2O[C@](C)(OC)[C@@](C)(OC)O[C@@H]2[C@H]1C
InChIInChI=1S/C18H28O7/c1-8-9-18(15(20)21-5)11(2)14-12(10-13(18)19)24-16(3,22-6)17(4,23-7)25-14/h8,11-12,14H,1,9-10H2,2-7H3/t11-,12-,14-,16+,17+,18?/m1/s1
InChIKeyGCXHKUWSBAEZSQ-KYXWQBLQSA-N
XLogP1.84
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl (2S,3S,4aR,5S,8aR)-2,3-dimethoxy-2,3,5-trimethyl-7-oxo-6-prop-2-enyl-4a,5,8,8a-tetrahydrobenzo[b][1,4]dioxine-6-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S,4aR,5S,8aR)-2,3-dimethoxy-2,3,5-trimethyl-7-oxo-6-prop-2-enyl-4a,5,8,8a-tetrahydrobenzo[b][1,4]dioxine-6-carboxylate?
The IUPAC name of methyl (2S,3S,4aR,5S,8aR)-2,3-dimethoxy-2,3,5-trimethyl-7-oxo-6-prop-2-enyl-4a,5,8,8a-tetrahydrobenzo[b][1,4]dioxine-6-carboxylate (CID 164681108) is methyl (2S,3S,4aR,5S,8aR)-2,3-dimethoxy-2,3,5-trimethyl-7-oxo-6-prop-2-enyl-4a,5,8,8a-tetrahydrobenzo[b][1,4]dioxine-6-carboxylate.
What is the SMILES notation for methyl (2S,3S,4aR,5S,8aR)-2,3-dimethoxy-2,3,5-trimethyl-7-oxo-6-prop-2-enyl-4a,5,8,8a-tetrahydrobenzo[b][1,4]dioxine-6-carboxylate?
The canonical SMILES for methyl (2S,3S,4aR,5S,8aR)-2,3-dimethoxy-2,3,5-trimethyl-7-oxo-6-prop-2-enyl-4a,5,8,8a-tetrahydrobenzo[b][1,4]dioxine-6-carboxylate is C=CCC1(C(=O)OC)C(=O)C[C@H]2O[C@](C)(OC)[C@@](C)(OC)O[C@@H]2[C@H]1C.
What is the InChIKey of methyl (2S,3S,4aR,5S,8aR)-2,3-dimethoxy-2,3,5-trimethyl-7-oxo-6-prop-2-enyl-4a,5,8,8a-tetrahydrobenzo[b][1,4]dioxine-6-carboxylate?
The InChIKey is GCXHKUWSBAEZSQ-KYXWQBLQSA-N. The full InChI is InChI=1S/C18H28O7/c1-8-9-18(15(20)21-5)11(2)14-12(10-13(18)19)24-16(3,22-6)17(4,23-7)25-14/h8,11-12,14H,1,9-10H2,2-7H3/t11-,12-,14-,16+,17+,18?/m1/s1.
What are the key properties of methyl (2S,3S,4aR,5S,8aR)-2,3-dimethoxy-2,3,5-trimethyl-7-oxo-6-prop-2-enyl-4a,5,8,8a-tetrahydrobenzo[b][1,4]dioxine-6-carboxylate?
methyl (2S,3S,4aR,5S,8aR)-2,3-dimethoxy-2,3,5-trimethyl-7-oxo-6-prop-2-enyl-4a,5,8,8a-tetrahydrobenzo[b][1,4]dioxine-6-carboxylate has a molecular weight of 356.42 g/mol, XLogP of 1.84, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S,4aR,5S,8aR)-2,3-dimethoxy-2,3,5-trimethyl-7-oxo-6-prop-2-enyl-4a,5,8,8a-tetrahydrobenzo[b][1,4]dioxine-6-carboxylate is sourced from PubChem (CID 164681108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).