(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

C48H78O18 — CID 139063048

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.CO[C@]1(C)O[C@H]2CC/C=C\C[C@@H](C)OC(=O)[C@@H]2O[C@@]1(C)OC.CO[C@]1(C)O[C@H]2CC/C=C\C[C@@H](C)OC(=O)[C@@H]2O[C@@]1(C)OC
InChIInChI=1S/3C16H26O6/c3*1-11-9-7-6-8-10-12-13(14(17)20-11)22-16(3,19-5)15(2,18-4)21-12/h3*6-7,11-13H,8-10H2,1-5H3/b3*7-6-/t3*11-,12+,13-,15-,16-/m111/s1
InChIKeyICPCCQDMCBBPJG-AOWXRSOFSA-N
MW943.13 g/mol
LogP6.50
Rot. Bonds6

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 139063048) has the molecular formula C48H78O18 and a molecular weight of 943.13 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 CID139063048
Molecular FormulaC48H78O18
Molecular Weight943.13 g/mol
Exact Mass942.52
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.CO[C@]1(C)O[C@H]2CC/C=C\C[C@@H](C)OC(=O)[C@@H]2O[C@@]1(C)OC.CO[C@]1(C)O[C@H]2CC/C=C\C[C@@H](C)OC(=O)[C@@H]2O[C@@]1(C)OC
InChIInChI=1S/3C16H26O6/c3*1-11-9-7-6-8-10-12-13(14(17)20-11)22-16(3,19-5)15(2,18-4)21-12/h3*6-7,11-13H,8-10H2,1-5H3/b3*7-6-/t3*11-,12+,13-,15-,16-/m111/s1
InChIKeyICPCCQDMCBBPJG-AOWXRSOFSA-N
XLogP6.50
TPSA189.66 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds6
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500943.13
LogP ≤ 56.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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 102212491
(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
(1S,4E,8S,10R,11R,13R,16R,18E,21R,24R,26R,27R)-10,11,26,27-tetramethoxy-10,11,16,21,26,27-hexamethyl-9,12,15,22,25,28-hexaoxatricyclo[22.4.0.08,13]octacosa-4,18-diene-14,23-dione
CID 11377130
(1R,4R,6E,10S,12R,13R,15R,18R,20E,24S,26R,27R)-12,13,26,27-tetramethoxy-4,12,13,18,26,27-hexamethyl-3,11,14,17,25,28-hexaoxatricyclo[22.4.0.010,15]octacosa-6,20-diene-2,16-dione
CID 11399433
(1R,4R,6Z,10S,12R,13R,15R,18R,20Z,24S,26R,27R)-12,13,26,27-tetramethoxy-4,12,13,18,26,27-hexamethyl-3,11,14,17,25,28-hexaoxatricyclo[22.4.0.010,15]octacosa-6,20-diene-2,16-dione
CID 102212492

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 139063048) 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.CO[C@]1(C)O[C@H]2CC/C=C\C[C@@H](C)OC(=O)[C@@H]2O[C@@]1(C)OC.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 ICPCCQDMCBBPJG-AOWXRSOFSA-N. The full InChI is InChI=1S/3C16H26O6/c3*1-11-9-7-6-8-10-12-13(14(17)20-11)22-16(3,19-5)15(2,18-4)21-12/h3*6-7,11-13H,8-10H2,1-5H3/b3*7-6-/t3*11-,12+,13-,15-,16-/m111/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 943.13 g/mol, XLogP of 6.50, 6 rotatable bonds, 0 hydrogen bond donors, and 18 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 139063048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).