methyl (2S,3S,4aR,6R,8R,8aS)-8-bis(phenylmethoxy)phosphoryloxy-6-hydroxy-2,3-dimethoxy-2,3-dimethyl-5,7,8,8a-tetrahydro-4aH-benzo[b][1,4]dioxine-6-carboxylate

C28H37O11P — CID 11353707

IUPACmethyl (2S,3S,4aR,6R,8R,8aS)-8-bis(phenylmethoxy)phosphoryloxy-6-hydroxy-2,3-dimethoxy-2,3-dimethyl-5,7,8,8a-tetrahydro-4aH-benzo[b][1,4]dioxine-6-carboxylate
SMILESCOC(=O)[C@@]1(O)C[C@H]2O[C@](C)(OC)[C@@](C)(OC)O[C@@H]2[C@H](OP(=O)(OCc2ccccc2)OCc2ccccc2)C1
InChIInChI=1S/C28H37O11P/c1-26(33-4)27(2,34-5)38-24-22(37-26)16-28(30,25(29)32-3)17-23(24)39-40(31,35-18-20-12-8-6-9-13-20)36-19-21-14-10-7-11-15-21/h6-15,22-24,30H,16-19H2,1-5H3/t22-,23-,24+,26+,27+,28-/m1/s1
InChIKeyQQKWHTAJTCZYGB-OGGSFHMSSA-N
MW580.57 g/mol
LogP4.12
Rot. Bonds11

About methyl (2S,3S,4aR,6R,8R,8aS)-8-bis(phenylmethoxy)phosphoryloxy-6-hydroxy-2,3-dimethoxy-2,3-dimethyl-5,7,8,8a-tetrahydro-4aH-benzo[b][1,4]dioxine-6-carboxylate

methyl (2S,3S,4aR,6R,8R,8aS)-8-bis(phenylmethoxy)phosphoryloxy-6-hydroxy-2,3-dimethoxy-2,3-dimethyl-5,7,8,8a-tetrahydro-4aH-benzo[b][1,4]dioxine-6-carboxylate (PubChem CID 11353707) has the molecular formula C28H37O11P and a molecular weight of 580.57 g/mol. Its IUPAC name is methyl (2S,3S,4aR,6R,8R,8aS)-8-bis(phenylmethoxy)phosphoryloxy-6-hydroxy-2,3-dimethoxy-2,3-dimethyl-5,7,8,8a-tetrahydro-4aH-benzo[b][1,4]dioxine-6-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S,4aR,6R,8R,8aS)-8-bis(phenylmethoxy)phosphoryloxy-6-hydroxy-2,3-dimethoxy-2,3-dimethyl-5,7,8,8a-tetrahydro-4aH-benzo[b][1,4]dioxine-6-carboxylate
PubChem CID11353707
Molecular FormulaC28H37O11P
Molecular Weight580.57 g/mol
Exact Mass580.21
IUPAC Namemethyl (2S,3S,4aR,6R,8R,8aS)-8-bis(phenylmethoxy)phosphoryloxy-6-hydroxy-2,3-dimethoxy-2,3-dimethyl-5,7,8,8a-tetrahydro-4aH-benzo[b][1,4]dioxine-6-carboxylate
SMILESCOC(=O)[C@@]1(O)C[C@H]2O[C@](C)(OC)[C@@](C)(OC)O[C@@H]2[C@H](OP(=O)(OCc2ccccc2)OCc2ccccc2)C1
InChIInChI=1S/C28H37O11P/c1-26(33-4)27(2,34-5)38-24-22(37-26)16-28(30,25(29)32-3)17-23(24)39-40(31,35-18-20-12-8-6-9-13-20)36-19-21-14-10-7-11-15-21/h6-15,22-24,30H,16-19H2,1-5H3/t22-,23-,24+,26+,27+,28-/m1/s1
InChIKeyQQKWHTAJTCZYGB-OGGSFHMSSA-N
XLogP4.12
TPSA128.21 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.57
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze methyl (2S,3S,4aR,6R,8R,8aS)-8-bis(phenylmethoxy)phosphoryloxy-6-hydroxy-2,3-dimethoxy-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,6R,8R,8aS)-8-bis(phenylmethoxy)phosphoryloxy-6-hydroxy-2,3-dimethoxy-2,3-dimethyl-5,7,8,8a-tetrahydro-4aH-benzo[b][1,4]dioxine-6-carboxylate?
The IUPAC name of methyl (2S,3S,4aR,6R,8R,8aS)-8-bis(phenylmethoxy)phosphoryloxy-6-hydroxy-2,3-dimethoxy-2,3-dimethyl-5,7,8,8a-tetrahydro-4aH-benzo[b][1,4]dioxine-6-carboxylate (CID 11353707) is methyl (2S,3S,4aR,6R,8R,8aS)-8-bis(phenylmethoxy)phosphoryloxy-6-hydroxy-2,3-dimethoxy-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,6R,8R,8aS)-8-bis(phenylmethoxy)phosphoryloxy-6-hydroxy-2,3-dimethoxy-2,3-dimethyl-5,7,8,8a-tetrahydro-4aH-benzo[b][1,4]dioxine-6-carboxylate?
The canonical SMILES for methyl (2S,3S,4aR,6R,8R,8aS)-8-bis(phenylmethoxy)phosphoryloxy-6-hydroxy-2,3-dimethoxy-2,3-dimethyl-5,7,8,8a-tetrahydro-4aH-benzo[b][1,4]dioxine-6-carboxylate is COC(=O)[C@@]1(O)C[C@H]2O[C@](C)(OC)[C@@](C)(OC)O[C@@H]2[C@H](OP(=O)(OCc2ccccc2)OCc2ccccc2)C1.
What is the InChIKey of methyl (2S,3S,4aR,6R,8R,8aS)-8-bis(phenylmethoxy)phosphoryloxy-6-hydroxy-2,3-dimethoxy-2,3-dimethyl-5,7,8,8a-tetrahydro-4aH-benzo[b][1,4]dioxine-6-carboxylate?
The InChIKey is QQKWHTAJTCZYGB-OGGSFHMSSA-N. The full InChI is InChI=1S/C28H37O11P/c1-26(33-4)27(2,34-5)38-24-22(37-26)16-28(30,25(29)32-3)17-23(24)39-40(31,35-18-20-12-8-6-9-13-20)36-19-21-14-10-7-11-15-21/h6-15,22-24,30H,16-19H2,1-5H3/t22-,23-,24+,26+,27+,28-/m1/s1.
What are the key properties of methyl (2S,3S,4aR,6R,8R,8aS)-8-bis(phenylmethoxy)phosphoryloxy-6-hydroxy-2,3-dimethoxy-2,3-dimethyl-5,7,8,8a-tetrahydro-4aH-benzo[b][1,4]dioxine-6-carboxylate?
methyl (2S,3S,4aR,6R,8R,8aS)-8-bis(phenylmethoxy)phosphoryloxy-6-hydroxy-2,3-dimethoxy-2,3-dimethyl-5,7,8,8a-tetrahydro-4aH-benzo[b][1,4]dioxine-6-carboxylate has a molecular weight of 580.57 g/mol, XLogP of 4.12, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S,4aR,6R,8R,8aS)-8-bis(phenylmethoxy)phosphoryloxy-6-hydroxy-2,3-dimethoxy-2,3-dimethyl-5,7,8,8a-tetrahydro-4aH-benzo[b][1,4]dioxine-6-carboxylate is sourced from PubChem (CID 11353707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).