(4-methoxy-4-oxobutyl) (3aR,6aS)-2-(oxan-2-yloxy)-1-[(E)-8-(oxan-2-yloxy)oct-1-enyl]-5-oxo-1,2,3,4,6,6a-hexahydropentalene-3a-carboxylate

C32H50O9 — CID 18605461

IUPAC(4-methoxy-4-oxobutyl) (3aR,6aS)-2-(oxan-2-yloxy)-1-[(E)-8-(oxan-2-yloxy)oct-1-enyl]-5-oxo-1,2,3,4,6,6a-hexahydropentalene-3a-carboxylate
SMILESCOC(=O)CCCOC(=O)[C@]12CC(=O)C[C@H]1C(/C=C/CCCCCCOC1CCCCO1)C(OC1CCCCO1)C2
InChIInChI=1S/C32H50O9/c1-36-28(34)14-12-20-40-31(35)32-22-24(33)21-26(32)25(27(23-32)41-30-16-8-11-19-39-30)13-6-4-2-3-5-9-17-37-29-15-7-10-18-38-29/h6,13,25-27,29-30H,2-5,7-12,14-23H2,1H3/b13-6+/t25?,26-,27?,29?,30?,32-/m0/s1
InChIKeyYPLRWMAVLZEFAP-IUPQUJIJSA-N
MW578.74 g/mol
LogP5.43
Rot. Bonds16

About (4-methoxy-4-oxobutyl) (3aR,6aS)-2-(oxan-2-yloxy)-1-[(E)-8-(oxan-2-yloxy)oct-1-enyl]-5-oxo-1,2,3,4,6,6a-hexahydropentalene-3a-carboxylate

(4-methoxy-4-oxobutyl) (3aR,6aS)-2-(oxan-2-yloxy)-1-[(E)-8-(oxan-2-yloxy)oct-1-enyl]-5-oxo-1,2,3,4,6,6a-hexahydropentalene-3a-carboxylate (PubChem CID 18605461) has the molecular formula C32H50O9 and a molecular weight of 578.74 g/mol. Its IUPAC name is (4-methoxy-4-oxobutyl) (3aR,6aS)-2-(oxan-2-yloxy)-1-[(E)-8-(oxan-2-yloxy)oct-1-enyl]-5-oxo-1,2,3,4,6,6a-hexahydropentalene-3a-carboxylate.

Molecular Properties

Compound Name(4-methoxy-4-oxobutyl) (3aR,6aS)-2-(oxan-2-yloxy)-1-[(E)-8-(oxan-2-yloxy)oct-1-enyl]-5-oxo-1,2,3,4,6,6a-hexahydropentalene-3a-carboxylate
PubChem CID18605461
Molecular FormulaC32H50O9
Molecular Weight578.74 g/mol
Exact Mass578.35
IUPAC Name(4-methoxy-4-oxobutyl) (3aR,6aS)-2-(oxan-2-yloxy)-1-[(E)-8-(oxan-2-yloxy)oct-1-enyl]-5-oxo-1,2,3,4,6,6a-hexahydropentalene-3a-carboxylate
SMILESCOC(=O)CCCOC(=O)[C@]12CC(=O)C[C@H]1C(/C=C/CCCCCCOC1CCCCO1)C(OC1CCCCO1)C2
InChIInChI=1S/C32H50O9/c1-36-28(34)14-12-20-40-31(35)32-22-24(33)21-26(32)25(27(23-32)41-30-16-8-11-19-39-30)13-6-4-2-3-5-9-17-37-29-15-7-10-18-38-29/h6,13,25-27,29-30H,2-5,7-12,14-23H2,1H3/b13-6+/t25?,26-,27?,29?,30?,32-/m0/s1
InChIKeyYPLRWMAVLZEFAP-IUPQUJIJSA-N
XLogP5.43
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.74
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (4-methoxy-4-oxobutyl) (3aR,6aS)-2-(oxan-2-yloxy)-1-[(E)-8-(oxan-2-yloxy)oct-1-enyl]-5-oxo-1,2,3,4,6,6a-hexahydropentalene-3a-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4-methoxy-4-oxobutyl) (3aR,6aS)-2-(oxan-2-yloxy)-1-[(E)-8-(oxan-2-yloxy)oct-1-enyl]-5-oxo-1,2,3,4,6,6a-hexahydropentalene-3a-carboxylate?
The IUPAC name of (4-methoxy-4-oxobutyl) (3aR,6aS)-2-(oxan-2-yloxy)-1-[(E)-8-(oxan-2-yloxy)oct-1-enyl]-5-oxo-1,2,3,4,6,6a-hexahydropentalene-3a-carboxylate (CID 18605461) is (4-methoxy-4-oxobutyl) (3aR,6aS)-2-(oxan-2-yloxy)-1-[(E)-8-(oxan-2-yloxy)oct-1-enyl]-5-oxo-1,2,3,4,6,6a-hexahydropentalene-3a-carboxylate.
What is the SMILES notation for (4-methoxy-4-oxobutyl) (3aR,6aS)-2-(oxan-2-yloxy)-1-[(E)-8-(oxan-2-yloxy)oct-1-enyl]-5-oxo-1,2,3,4,6,6a-hexahydropentalene-3a-carboxylate?
The canonical SMILES for (4-methoxy-4-oxobutyl) (3aR,6aS)-2-(oxan-2-yloxy)-1-[(E)-8-(oxan-2-yloxy)oct-1-enyl]-5-oxo-1,2,3,4,6,6a-hexahydropentalene-3a-carboxylate is COC(=O)CCCOC(=O)[C@]12CC(=O)C[C@H]1C(/C=C/CCCCCCOC1CCCCO1)C(OC1CCCCO1)C2.
What is the InChIKey of (4-methoxy-4-oxobutyl) (3aR,6aS)-2-(oxan-2-yloxy)-1-[(E)-8-(oxan-2-yloxy)oct-1-enyl]-5-oxo-1,2,3,4,6,6a-hexahydropentalene-3a-carboxylate?
The InChIKey is YPLRWMAVLZEFAP-IUPQUJIJSA-N. The full InChI is InChI=1S/C32H50O9/c1-36-28(34)14-12-20-40-31(35)32-22-24(33)21-26(32)25(27(23-32)41-30-16-8-11-19-39-30)13-6-4-2-3-5-9-17-37-29-15-7-10-18-38-29/h6,13,25-27,29-30H,2-5,7-12,14-23H2,1H3/b13-6+/t25?,26-,27?,29?,30?,32-/m0/s1.
What are the key properties of (4-methoxy-4-oxobutyl) (3aR,6aS)-2-(oxan-2-yloxy)-1-[(E)-8-(oxan-2-yloxy)oct-1-enyl]-5-oxo-1,2,3,4,6,6a-hexahydropentalene-3a-carboxylate?
(4-methoxy-4-oxobutyl) (3aR,6aS)-2-(oxan-2-yloxy)-1-[(E)-8-(oxan-2-yloxy)oct-1-enyl]-5-oxo-1,2,3,4,6,6a-hexahydropentalene-3a-carboxylate has a molecular weight of 578.74 g/mol, XLogP of 5.43, 16 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxy-4-oxobutyl) (3aR,6aS)-2-(oxan-2-yloxy)-1-[(E)-8-(oxan-2-yloxy)oct-1-enyl]-5-oxo-1,2,3,4,6,6a-hexahydropentalene-3a-carboxylate is sourced from PubChem (CID 18605461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).