(2R,3R,4aR,7R,9Z,12aS)-2,3-dimethoxy-2,3,7-trimethyl-4a,7,8,11,12,12a-hexahydro-[1,4]dioxino[2,3-c]oxecin-5-one

C16H26O6 — CID 102212491

IUPAC(2R,3R,4aR,7R,9Z,12aS)-2,3-dimethoxy-2,3,7-trimethyl-4a,7,8,11,12,12a-hexahydro-[1,4]dioxino[2,3-c]oxecin-5-one
SMILESCO[C@]1(C)O[C@H]2CC/C=C\C[C@@H](C)OC(=O)[C@@H]2O[C@@]1(C)OC
InChIInChI=1S/C16H26O6/c1-11-9-7-6-8-10-12-13(14(17)20-11)22-16(3,19-5)15(2,18-4)21-12/h6-7,11-13H,8-10H2,1-5H3/b7-6-/t11-,12+,13-,15-,16-/m1/s1
InChIKeyDOUQJDFJBAWRNO-BXPVQZNPSA-N
MW314.38 g/mol
LogP2.17
Rot. Bonds2

About (2R,3R,4aR,7R,9Z,12aS)-2,3-dimethoxy-2,3,7-trimethyl-4a,7,8,11,12,12a-hexahydro-[1,4]dioxino[2,3-c]oxecin-5-one

(2R,3R,4aR,7R,9Z,12aS)-2,3-dimethoxy-2,3,7-trimethyl-4a,7,8,11,12,12a-hexahydro-[1,4]dioxino[2,3-c]oxecin-5-one (PubChem CID 102212491) has the molecular formula C16H26O6 and a molecular weight of 314.38 g/mol. Its IUPAC name is (2R,3R,4aR,7R,9Z,12aS)-2,3-dimethoxy-2,3,7-trimethyl-4a,7,8,11,12,12a-hexahydro-[1,4]dioxino[2,3-c]oxecin-5-one.

Molecular Properties

Compound Name(2R,3R,4aR,7R,9Z,12aS)-2,3-dimethoxy-2,3,7-trimethyl-4a,7,8,11,12,12a-hexahydro-[1,4]dioxino[2,3-c]oxecin-5-one
PubChem CID102212491
Molecular FormulaC16H26O6
Molecular Weight314.38 g/mol
Exact Mass314.17
IUPAC Name(2R,3R,4aR,7R,9Z,12aS)-2,3-dimethoxy-2,3,7-trimethyl-4a,7,8,11,12,12a-hexahydro-[1,4]dioxino[2,3-c]oxecin-5-one
SMILESCO[C@]1(C)O[C@H]2CC/C=C\C[C@@H](C)OC(=O)[C@@H]2O[C@@]1(C)OC
InChIInChI=1S/C16H26O6/c1-11-9-7-6-8-10-12-13(14(17)20-11)22-16(3,19-5)15(2,18-4)21-12/h6-7,11-13H,8-10H2,1-5H3/b7-6-/t11-,12+,13-,15-,16-/m1/s1
InChIKeyDOUQJDFJBAWRNO-BXPVQZNPSA-N
XLogP2.17
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2R,3R,4aR,7R,9Z,12aS)-2,3-dimethoxy-2,3,7-trimethyl-4a,7,8,11,12,12a-hexahydro-[1,4]dioxino[2,3-c]oxecin-5-one with MolForge

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Related Compounds

(2R,3R,4aR,7R,9Z,12aS)-2,3-dimethoxy-2,3,7-trimethyl-4a,7,8,11,12,12a-hexahydro-[1,4]dioxino[2,3-c]oxecin-5-one
CID 139063048
[(2R)-pent-4-en-2-yl] (2R,3S,5R,6R)-3-but-3-enyl-5,6-dimethoxy-5,6-dimethyl-1,4-dioxane-2-carboxylate
CID 11359823
(2R,3S,5R,6R)-3-but-3-enyl-5,6-dimethoxy-5,6-dimethyl-1,4-dioxane-2-carboxylic acid
CID 11414652
1,3-dioxan-5-yl (6Z,9Z,12Z)-octadeca-6,9,12-trienoate
CID 11717554
(2-acetyl-2-methyl-1,3-dioxan-5-yl) (9Z,12Z)-octadeca-9,12-dienoate
CID 58004846
1,3-Dioxan-5-yl octadeca-6,9,12-trienoate
CID 73071973
(2-Acetyl-2-methyl-1,3-dioxan-5-yl) octadeca-9,12-dienoate
CID 91499075
Methyl 5-(2-ethylidenepent-3-enyl)-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 123690548
6-[[(Z)-hex-3-enoxy]methoxy]hexyl oxirane-2-carboxylate
CID 176644765
(3aS,6S,8Z,11aS)-2,2,6-trimethyl-3a,6,7,10,11,11a-hexahydro-[1,3]dioxolo[4,5-c]oxecin-4-one
CID 11149153
(2R,3R,4aR,7R,9E,12aS)-2,3-dimethoxy-2,3,7-trimethyl-4a,7,8,11,12,12a-hexahydro-[1,4]dioxino[2,3-c]oxecin-5-one
CID 11151165
[(2R)-pent-4-en-2-yl] (4S,5S)-5-but-3-enyl-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 11254183

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4aR,7R,9Z,12aS)-2,3-dimethoxy-2,3,7-trimethyl-4a,7,8,11,12,12a-hexahydro-[1,4]dioxino[2,3-c]oxecin-5-one?
The IUPAC name of (2R,3R,4aR,7R,9Z,12aS)-2,3-dimethoxy-2,3,7-trimethyl-4a,7,8,11,12,12a-hexahydro-[1,4]dioxino[2,3-c]oxecin-5-one (CID 102212491) is (2R,3R,4aR,7R,9Z,12aS)-2,3-dimethoxy-2,3,7-trimethyl-4a,7,8,11,12,12a-hexahydro-[1,4]dioxino[2,3-c]oxecin-5-one.
What is the SMILES notation for (2R,3R,4aR,7R,9Z,12aS)-2,3-dimethoxy-2,3,7-trimethyl-4a,7,8,11,12,12a-hexahydro-[1,4]dioxino[2,3-c]oxecin-5-one?
The canonical SMILES for (2R,3R,4aR,7R,9Z,12aS)-2,3-dimethoxy-2,3,7-trimethyl-4a,7,8,11,12,12a-hexahydro-[1,4]dioxino[2,3-c]oxecin-5-one is CO[C@]1(C)O[C@H]2CC/C=C\C[C@@H](C)OC(=O)[C@@H]2O[C@@]1(C)OC.
What is the InChIKey of (2R,3R,4aR,7R,9Z,12aS)-2,3-dimethoxy-2,3,7-trimethyl-4a,7,8,11,12,12a-hexahydro-[1,4]dioxino[2,3-c]oxecin-5-one?
The InChIKey is DOUQJDFJBAWRNO-BXPVQZNPSA-N. The full InChI is InChI=1S/C16H26O6/c1-11-9-7-6-8-10-12-13(14(17)20-11)22-16(3,19-5)15(2,18-4)21-12/h6-7,11-13H,8-10H2,1-5H3/b7-6-/t11-,12+,13-,15-,16-/m1/s1.
What are the key properties of (2R,3R,4aR,7R,9Z,12aS)-2,3-dimethoxy-2,3,7-trimethyl-4a,7,8,11,12,12a-hexahydro-[1,4]dioxino[2,3-c]oxecin-5-one?
(2R,3R,4aR,7R,9Z,12aS)-2,3-dimethoxy-2,3,7-trimethyl-4a,7,8,11,12,12a-hexahydro-[1,4]dioxino[2,3-c]oxecin-5-one has a molecular weight of 314.38 g/mol, XLogP of 2.17, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4aR,7R,9Z,12aS)-2,3-dimethoxy-2,3,7-trimethyl-4a,7,8,11,12,12a-hexahydro-[1,4]dioxino[2,3-c]oxecin-5-one is sourced from PubChem (CID 102212491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).