[(2S,7R)-2-methyl-7-propan-2-yloxy-3,4,5,6,7,7a-hexahydro-2H-1-benzofuran-3a-yl] propan-2-yl phosphate

C15H28O6P- — CID 59325781

IUPAC[(2S,7R)-2-methyl-7-propan-2-yloxy-3,4,5,6,7,7a-hexahydro-2H-1-benzofuran-3a-yl] propan-2-yl phosphate
SMILESCC(C)O[C@@H]1CCCC2(OP(=O)([O-])OC(C)C)C[C@H](C)OC12
InChIInChI=1S/C15H29O6P/c1-10(2)18-13-7-6-8-15(9-12(5)19-14(13)15)21-22(16,17)20-11(3)4/h10-14H,6-9H2,1-5H3,(H,16,17)/p-1/t12-,13+,14?,15?/m0/s1
InChIKeyHIWWEOOYRHIFCJ-ZUJMUWTESA-M
MW335.36 g/mol
LogP2.79
Rot. Bonds6

About [(2S,7R)-2-methyl-7-propan-2-yloxy-3,4,5,6,7,7a-hexahydro-2H-1-benzofuran-3a-yl] propan-2-yl phosphate

[(2S,7R)-2-methyl-7-propan-2-yloxy-3,4,5,6,7,7a-hexahydro-2H-1-benzofuran-3a-yl] propan-2-yl phosphate (PubChem CID 59325781) has the molecular formula C15H28O6P- and a molecular weight of 335.36 g/mol. Its IUPAC name is [(2S,7R)-2-methyl-7-propan-2-yloxy-3,4,5,6,7,7a-hexahydro-2H-1-benzofuran-3a-yl] propan-2-yl phosphate.

Molecular Properties

Compound Name[(2S,7R)-2-methyl-7-propan-2-yloxy-3,4,5,6,7,7a-hexahydro-2H-1-benzofuran-3a-yl] propan-2-yl phosphate
PubChem CID59325781
Molecular FormulaC15H28O6P-
Molecular Weight335.36 g/mol
Exact Mass335.16
IUPAC Name[(2S,7R)-2-methyl-7-propan-2-yloxy-3,4,5,6,7,7a-hexahydro-2H-1-benzofuran-3a-yl] propan-2-yl phosphate
SMILESCC(C)O[C@@H]1CCCC2(OP(=O)([O-])OC(C)C)C[C@H](C)OC12
InChIInChI=1S/C15H29O6P/c1-10(2)18-13-7-6-8-15(9-12(5)19-14(13)15)21-22(16,17)20-11(3)4/h10-14H,6-9H2,1-5H3,(H,16,17)/p-1/t12-,13+,14?,15?/m0/s1
InChIKeyHIWWEOOYRHIFCJ-ZUJMUWTESA-M
XLogP2.79
TPSA77.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S,7R)-2-methyl-7-propan-2-yloxy-3,4,5,6,7,7a-hexahydro-2H-1-benzofuran-3a-yl] propan-2-yl phosphate?
The IUPAC name of [(2S,7R)-2-methyl-7-propan-2-yloxy-3,4,5,6,7,7a-hexahydro-2H-1-benzofuran-3a-yl] propan-2-yl phosphate (CID 59325781) is [(2S,7R)-2-methyl-7-propan-2-yloxy-3,4,5,6,7,7a-hexahydro-2H-1-benzofuran-3a-yl] propan-2-yl phosphate.
What is the SMILES notation for [(2S,7R)-2-methyl-7-propan-2-yloxy-3,4,5,6,7,7a-hexahydro-2H-1-benzofuran-3a-yl] propan-2-yl phosphate?
The canonical SMILES for [(2S,7R)-2-methyl-7-propan-2-yloxy-3,4,5,6,7,7a-hexahydro-2H-1-benzofuran-3a-yl] propan-2-yl phosphate is CC(C)O[C@@H]1CCCC2(OP(=O)([O-])OC(C)C)C[C@H](C)OC12.
What is the InChIKey of [(2S,7R)-2-methyl-7-propan-2-yloxy-3,4,5,6,7,7a-hexahydro-2H-1-benzofuran-3a-yl] propan-2-yl phosphate?
The InChIKey is HIWWEOOYRHIFCJ-ZUJMUWTESA-M. The full InChI is InChI=1S/C15H29O6P/c1-10(2)18-13-7-6-8-15(9-12(5)19-14(13)15)21-22(16,17)20-11(3)4/h10-14H,6-9H2,1-5H3,(H,16,17)/p-1/t12-,13+,14?,15?/m0/s1.
What are the key properties of [(2S,7R)-2-methyl-7-propan-2-yloxy-3,4,5,6,7,7a-hexahydro-2H-1-benzofuran-3a-yl] propan-2-yl phosphate?
[(2S,7R)-2-methyl-7-propan-2-yloxy-3,4,5,6,7,7a-hexahydro-2H-1-benzofuran-3a-yl] propan-2-yl phosphate has a molecular weight of 335.36 g/mol, XLogP of 2.79, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,7R)-2-methyl-7-propan-2-yloxy-3,4,5,6,7,7a-hexahydro-2H-1-benzofuran-3a-yl] propan-2-yl phosphate is sourced from PubChem (CID 59325781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).