methyl (3aR,7aR)-4-[(1R,2R)-1,2-diacetyloxybutyl]-6-dibutoxyphosphoryloxy-2-oxo-3a,4,7,7a-tetrahydro-3H-furo[3,2-c]pyran-6-carboxylate

C25H41O13P — CID 58153200

IUPACmethyl (3aR,7aR)-4-[(1R,2R)-1,2-diacetyloxybutyl]-6-dibutoxyphosphoryloxy-2-oxo-3a,4,7,7a-tetrahydro-3H-furo[3,2-c]pyran-6-carboxylate
SMILESCCCCOP(=O)(OCCCC)OC1(C(=O)OC)C[C@H]2OC(=O)C[C@H]2C([C@H](OC(C)=O)[C@@H](CC)OC(C)=O)O1
InChIInChI=1S/C25H41O13P/c1-7-10-12-32-39(30,33-13-11-8-2)38-25(24(29)31-6)15-20-18(14-21(28)36-20)22(37-25)23(35-17(5)27)19(9-3)34-16(4)26/h18-20,22-23H,7-15H2,1-6H3/t18-,19-,20-,22?,23-,25?/m1/s1
InChIKeyNBLQQFDZRBVADO-MORBIXCMSA-N
MW580.56 g/mol
LogP3.61
Rot. Bonds16

About methyl (3aR,7aR)-4-[(1R,2R)-1,2-diacetyloxybutyl]-6-dibutoxyphosphoryloxy-2-oxo-3a,4,7,7a-tetrahydro-3H-furo[3,2-c]pyran-6-carboxylate

methyl (3aR,7aR)-4-[(1R,2R)-1,2-diacetyloxybutyl]-6-dibutoxyphosphoryloxy-2-oxo-3a,4,7,7a-tetrahydro-3H-furo[3,2-c]pyran-6-carboxylate (PubChem CID 58153200) has the molecular formula C25H41O13P and a molecular weight of 580.56 g/mol. Its IUPAC name is methyl (3aR,7aR)-4-[(1R,2R)-1,2-diacetyloxybutyl]-6-dibutoxyphosphoryloxy-2-oxo-3a,4,7,7a-tetrahydro-3H-furo[3,2-c]pyran-6-carboxylate.

Molecular Properties

Compound Namemethyl (3aR,7aR)-4-[(1R,2R)-1,2-diacetyloxybutyl]-6-dibutoxyphosphoryloxy-2-oxo-3a,4,7,7a-tetrahydro-3H-furo[3,2-c]pyran-6-carboxylate
PubChem CID58153200
Molecular FormulaC25H41O13P
Molecular Weight580.56 g/mol
Exact Mass580.23
IUPAC Namemethyl (3aR,7aR)-4-[(1R,2R)-1,2-diacetyloxybutyl]-6-dibutoxyphosphoryloxy-2-oxo-3a,4,7,7a-tetrahydro-3H-furo[3,2-c]pyran-6-carboxylate
SMILESCCCCOP(=O)(OCCCC)OC1(C(=O)OC)C[C@H]2OC(=O)C[C@H]2C([C@H](OC(C)=O)[C@@H](CC)OC(C)=O)O1
InChIInChI=1S/C25H41O13P/c1-7-10-12-32-39(30,33-13-11-8-2)38-25(24(29)31-6)15-20-18(14-21(28)36-20)22(37-25)23(35-17(5)27)19(9-3)34-16(4)26/h18-20,22-23H,7-15H2,1-6H3/t18-,19-,20-,22?,23-,25?/m1/s1
InChIKeyNBLQQFDZRBVADO-MORBIXCMSA-N
XLogP3.61
TPSA159.19 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds16
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.56
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze methyl (3aR,7aR)-4-[(1R,2R)-1,2-diacetyloxybutyl]-6-dibutoxyphosphoryloxy-2-oxo-3a,4,7,7a-tetrahydro-3H-furo[3,2-c]pyran-6-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (3aR,7aR)-4-[(1R,2R)-1,2-diacetyloxybutyl]-6-dibutoxyphosphoryloxy-2-oxo-3a,4,7,7a-tetrahydro-3H-furo[3,2-c]pyran-6-carboxylate?
The IUPAC name of methyl (3aR,7aR)-4-[(1R,2R)-1,2-diacetyloxybutyl]-6-dibutoxyphosphoryloxy-2-oxo-3a,4,7,7a-tetrahydro-3H-furo[3,2-c]pyran-6-carboxylate (CID 58153200) is methyl (3aR,7aR)-4-[(1R,2R)-1,2-diacetyloxybutyl]-6-dibutoxyphosphoryloxy-2-oxo-3a,4,7,7a-tetrahydro-3H-furo[3,2-c]pyran-6-carboxylate.
What is the SMILES notation for methyl (3aR,7aR)-4-[(1R,2R)-1,2-diacetyloxybutyl]-6-dibutoxyphosphoryloxy-2-oxo-3a,4,7,7a-tetrahydro-3H-furo[3,2-c]pyran-6-carboxylate?
The canonical SMILES for methyl (3aR,7aR)-4-[(1R,2R)-1,2-diacetyloxybutyl]-6-dibutoxyphosphoryloxy-2-oxo-3a,4,7,7a-tetrahydro-3H-furo[3,2-c]pyran-6-carboxylate is CCCCOP(=O)(OCCCC)OC1(C(=O)OC)C[C@H]2OC(=O)C[C@H]2C([C@H](OC(C)=O)[C@@H](CC)OC(C)=O)O1.
What is the InChIKey of methyl (3aR,7aR)-4-[(1R,2R)-1,2-diacetyloxybutyl]-6-dibutoxyphosphoryloxy-2-oxo-3a,4,7,7a-tetrahydro-3H-furo[3,2-c]pyran-6-carboxylate?
The InChIKey is NBLQQFDZRBVADO-MORBIXCMSA-N. The full InChI is InChI=1S/C25H41O13P/c1-7-10-12-32-39(30,33-13-11-8-2)38-25(24(29)31-6)15-20-18(14-21(28)36-20)22(37-25)23(35-17(5)27)19(9-3)34-16(4)26/h18-20,22-23H,7-15H2,1-6H3/t18-,19-,20-,22?,23-,25?/m1/s1.
What are the key properties of methyl (3aR,7aR)-4-[(1R,2R)-1,2-diacetyloxybutyl]-6-dibutoxyphosphoryloxy-2-oxo-3a,4,7,7a-tetrahydro-3H-furo[3,2-c]pyran-6-carboxylate?
methyl (3aR,7aR)-4-[(1R,2R)-1,2-diacetyloxybutyl]-6-dibutoxyphosphoryloxy-2-oxo-3a,4,7,7a-tetrahydro-3H-furo[3,2-c]pyran-6-carboxylate has a molecular weight of 580.56 g/mol, XLogP of 3.61, 16 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aR,7aR)-4-[(1R,2R)-1,2-diacetyloxybutyl]-6-dibutoxyphosphoryloxy-2-oxo-3a,4,7,7a-tetrahydro-3H-furo[3,2-c]pyran-6-carboxylate is sourced from PubChem (CID 58153200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).