methyl (2S,3S,4aR,6S,8S,8aR)-8-[[diethoxymethyl(ethoxy)phosphoryl]methyl]-2,3-dimethoxy-6-(methoxymethoxy)-2,3-dimethyl-5,7,8,8a-tetrahydro-4aH-benzo[b][1,4]dioxine-6-carboxylate

C24H45O12P — CID 10792890

IUPACmethyl (2S,3S,4aR,6S,8S,8aR)-8-[[diethoxymethyl(ethoxy)phosphoryl]methyl]-2,3-dimethoxy-6-(methoxymethoxy)-2,3-dimethyl-5,7,8,8a-tetrahydro-4aH-benzo[b][1,4]dioxine-6-carboxylate
SMILESCCOC(OCC)P(=O)(C[C@H]1C[C@@](OCOC)(C(=O)OC)C[C@H]2O[C@](C)(OC)[C@@](C)(OC)O[C@H]12)OCC
InChIInChI=1S/C24H45O12P/c1-10-31-21(32-11-2)37(26,34-12-3)15-17-13-24(20(25)28-7,33-16-27-6)14-18-19(17)36-23(5,30-9)22(4,29-8)35-18/h17-19,21H,10-16H2,1-9H3/t17-,18-,19-,22+,23+,24+,37?/m1/s1
InChIKeyWXUKNOCZOZPTKV-ZFAOZRRTSA-N
MW556.59 g/mol
LogP3.11
Rot. Bonds15

About methyl (2S,3S,4aR,6S,8S,8aR)-8-[[diethoxymethyl(ethoxy)phosphoryl]methyl]-2,3-dimethoxy-6-(methoxymethoxy)-2,3-dimethyl-5,7,8,8a-tetrahydro-4aH-benzo[b][1,4]dioxine-6-carboxylate

methyl (2S,3S,4aR,6S,8S,8aR)-8-[[diethoxymethyl(ethoxy)phosphoryl]methyl]-2,3-dimethoxy-6-(methoxymethoxy)-2,3-dimethyl-5,7,8,8a-tetrahydro-4aH-benzo[b][1,4]dioxine-6-carboxylate (PubChem CID 10792890) has the molecular formula C24H45O12P and a molecular weight of 556.59 g/mol. Its IUPAC name is methyl (2S,3S,4aR,6S,8S,8aR)-8-[[diethoxymethyl(ethoxy)phosphoryl]methyl]-2,3-dimethoxy-6-(methoxymethoxy)-2,3-dimethyl-5,7,8,8a-tetrahydro-4aH-benzo[b][1,4]dioxine-6-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S,4aR,6S,8S,8aR)-8-[[diethoxymethyl(ethoxy)phosphoryl]methyl]-2,3-dimethoxy-6-(methoxymethoxy)-2,3-dimethyl-5,7,8,8a-tetrahydro-4aH-benzo[b][1,4]dioxine-6-carboxylate
PubChem CID10792890
Molecular FormulaC24H45O12P
Molecular Weight556.59 g/mol
Exact Mass556.26
IUPAC Namemethyl (2S,3S,4aR,6S,8S,8aR)-8-[[diethoxymethyl(ethoxy)phosphoryl]methyl]-2,3-dimethoxy-6-(methoxymethoxy)-2,3-dimethyl-5,7,8,8a-tetrahydro-4aH-benzo[b][1,4]dioxine-6-carboxylate
SMILESCCOC(OCC)P(=O)(C[C@H]1C[C@@](OCOC)(C(=O)OC)C[C@H]2O[C@](C)(OC)[C@@](C)(OC)O[C@H]12)OCC
InChIInChI=1S/C24H45O12P/c1-10-31-21(32-11-2)37(26,34-12-3)15-17-13-24(20(25)28-7,33-16-27-6)14-18-19(17)36-23(5,30-9)22(4,29-8)35-18/h17-19,21H,10-16H2,1-9H3/t17-,18-,19-,22+,23+,24+,37?/m1/s1
InChIKeyWXUKNOCZOZPTKV-ZFAOZRRTSA-N
XLogP3.11
TPSA126.44 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.59
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze methyl (2S,3S,4aR,6S,8S,8aR)-8-[[diethoxymethyl(ethoxy)phosphoryl]methyl]-2,3-dimethoxy-6-(methoxymethoxy)-2,3-dimethyl-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 (2S,3S,4aR,6S,8S,8aR)-8-[[diethoxymethyl(ethoxy)phosphoryl]methyl]-2,3-dimethoxy-6-(methoxymethoxy)-2,3-dimethyl-5,7,8,8a-tetrahydro-4aH-benzo[b][1,4]dioxine-6-carboxylate?
The IUPAC name of methyl (2S,3S,4aR,6S,8S,8aR)-8-[[diethoxymethyl(ethoxy)phosphoryl]methyl]-2,3-dimethoxy-6-(methoxymethoxy)-2,3-dimethyl-5,7,8,8a-tetrahydro-4aH-benzo[b][1,4]dioxine-6-carboxylate (CID 10792890) is methyl (2S,3S,4aR,6S,8S,8aR)-8-[[diethoxymethyl(ethoxy)phosphoryl]methyl]-2,3-dimethoxy-6-(methoxymethoxy)-2,3-dimethyl-5,7,8,8a-tetrahydro-4aH-benzo[b][1,4]dioxine-6-carboxylate.
What is the SMILES notation for methyl (2S,3S,4aR,6S,8S,8aR)-8-[[diethoxymethyl(ethoxy)phosphoryl]methyl]-2,3-dimethoxy-6-(methoxymethoxy)-2,3-dimethyl-5,7,8,8a-tetrahydro-4aH-benzo[b][1,4]dioxine-6-carboxylate?
The canonical SMILES for methyl (2S,3S,4aR,6S,8S,8aR)-8-[[diethoxymethyl(ethoxy)phosphoryl]methyl]-2,3-dimethoxy-6-(methoxymethoxy)-2,3-dimethyl-5,7,8,8a-tetrahydro-4aH-benzo[b][1,4]dioxine-6-carboxylate is CCOC(OCC)P(=O)(C[C@H]1C[C@@](OCOC)(C(=O)OC)C[C@H]2O[C@](C)(OC)[C@@](C)(OC)O[C@H]12)OCC.
What is the InChIKey of methyl (2S,3S,4aR,6S,8S,8aR)-8-[[diethoxymethyl(ethoxy)phosphoryl]methyl]-2,3-dimethoxy-6-(methoxymethoxy)-2,3-dimethyl-5,7,8,8a-tetrahydro-4aH-benzo[b][1,4]dioxine-6-carboxylate?
The InChIKey is WXUKNOCZOZPTKV-ZFAOZRRTSA-N. The full InChI is InChI=1S/C24H45O12P/c1-10-31-21(32-11-2)37(26,34-12-3)15-17-13-24(20(25)28-7,33-16-27-6)14-18-19(17)36-23(5,30-9)22(4,29-8)35-18/h17-19,21H,10-16H2,1-9H3/t17-,18-,19-,22+,23+,24+,37?/m1/s1.
What are the key properties of methyl (2S,3S,4aR,6S,8S,8aR)-8-[[diethoxymethyl(ethoxy)phosphoryl]methyl]-2,3-dimethoxy-6-(methoxymethoxy)-2,3-dimethyl-5,7,8,8a-tetrahydro-4aH-benzo[b][1,4]dioxine-6-carboxylate?
methyl (2S,3S,4aR,6S,8S,8aR)-8-[[diethoxymethyl(ethoxy)phosphoryl]methyl]-2,3-dimethoxy-6-(methoxymethoxy)-2,3-dimethyl-5,7,8,8a-tetrahydro-4aH-benzo[b][1,4]dioxine-6-carboxylate has a molecular weight of 556.59 g/mol, XLogP of 3.11, 15 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S,4aR,6S,8S,8aR)-8-[[diethoxymethyl(ethoxy)phosphoryl]methyl]-2,3-dimethoxy-6-(methoxymethoxy)-2,3-dimethyl-5,7,8,8a-tetrahydro-4aH-benzo[b][1,4]dioxine-6-carboxylate is sourced from PubChem (CID 10792890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).