methyl (2S)-2-[[(3S,3aS,6R,6aR)-6-hexyl-2,4-dioxo-3,3a,6,6a-tetrahydrofuro[2,3-c]furan-3-yl]methyl]-2-[(1R)-1-hydroxyheptyl]-4-methyl-5-oxofuran-3-carboxylate

C27H40O9 — CID 146682713

IUPACmethyl (2S)-2-[[(3S,3aS,6R,6aR)-6-hexyl-2,4-dioxo-3,3a,6,6a-tetrahydrofuro[2,3-c]furan-3-yl]methyl]-2-[(1R)-1-hydroxyheptyl]-4-methyl-5-oxofuran-3-carboxylate
SMILESCCCCCC[C@@H](O)[C@@]1(C[C@@H]2C(=O)O[C@@H]3[C@H]2C(=O)O[C@@H]3CCCCCC)OC(=O)C(C)=C1C(=O)OC
InChIInChI=1S/C27H40O9/c1-5-7-9-11-13-18-22-20(25(31)34-18)17(24(30)35-22)15-27(19(28)14-12-10-8-6-2)21(26(32)33-4)16(3)23(29)36-27/h17-20,22,28H,5-15H2,1-4H3/t17-,18+,19+,20-,22-,27+/m0/s1
InChIKeyCPYDOXWTPKFFRN-KYZFODTRSA-N
MW508.61 g/mol
LogP3.55
Rot. Bonds14

About methyl (2S)-2-[[(3S,3aS,6R,6aR)-6-hexyl-2,4-dioxo-3,3a,6,6a-tetrahydrofuro[2,3-c]furan-3-yl]methyl]-2-[(1R)-1-hydroxyheptyl]-4-methyl-5-oxofuran-3-carboxylate

methyl (2S)-2-[[(3S,3aS,6R,6aR)-6-hexyl-2,4-dioxo-3,3a,6,6a-tetrahydrofuro[2,3-c]furan-3-yl]methyl]-2-[(1R)-1-hydroxyheptyl]-4-methyl-5-oxofuran-3-carboxylate (PubChem CID 146682713) has the molecular formula C27H40O9 and a molecular weight of 508.61 g/mol. Its IUPAC name is methyl (2S)-2-[[(3S,3aS,6R,6aR)-6-hexyl-2,4-dioxo-3,3a,6,6a-tetrahydrofuro[2,3-c]furan-3-yl]methyl]-2-[(1R)-1-hydroxyheptyl]-4-methyl-5-oxofuran-3-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(3S,3aS,6R,6aR)-6-hexyl-2,4-dioxo-3,3a,6,6a-tetrahydrofuro[2,3-c]furan-3-yl]methyl]-2-[(1R)-1-hydroxyheptyl]-4-methyl-5-oxofuran-3-carboxylate
PubChem CID146682713
Molecular FormulaC27H40O9
Molecular Weight508.61 g/mol
Exact Mass508.27
IUPAC Namemethyl (2S)-2-[[(3S,3aS,6R,6aR)-6-hexyl-2,4-dioxo-3,3a,6,6a-tetrahydrofuro[2,3-c]furan-3-yl]methyl]-2-[(1R)-1-hydroxyheptyl]-4-methyl-5-oxofuran-3-carboxylate
SMILESCCCCCC[C@@H](O)[C@@]1(C[C@@H]2C(=O)O[C@@H]3[C@H]2C(=O)O[C@@H]3CCCCCC)OC(=O)C(C)=C1C(=O)OC
InChIInChI=1S/C27H40O9/c1-5-7-9-11-13-18-22-20(25(31)34-18)17(24(30)35-22)15-27(19(28)14-12-10-8-6-2)21(26(32)33-4)16(3)23(29)36-27/h17-20,22,28H,5-15H2,1-4H3/t17-,18+,19+,20-,22-,27+/m0/s1
InChIKeyCPYDOXWTPKFFRN-KYZFODTRSA-N
XLogP3.55
TPSA125.43 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.61
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methyl (2S)-2-[[(3S,3aS,6R,6aR)-6-hexyl-2,4-dioxo-3,3a,6,6a-tetrahydrofuro[2,3-c]furan-3-yl]methyl]-2-[(1R)-1-hydroxyheptyl]-4-methyl-5-oxofuran-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(3S,3aS,6R,6aR)-6-hexyl-2,4-dioxo-3,3a,6,6a-tetrahydrofuro[2,3-c]furan-3-yl]methyl]-2-[(1R)-1-hydroxyheptyl]-4-methyl-5-oxofuran-3-carboxylate?
The IUPAC name of methyl (2S)-2-[[(3S,3aS,6R,6aR)-6-hexyl-2,4-dioxo-3,3a,6,6a-tetrahydrofuro[2,3-c]furan-3-yl]methyl]-2-[(1R)-1-hydroxyheptyl]-4-methyl-5-oxofuran-3-carboxylate (CID 146682713) is methyl (2S)-2-[[(3S,3aS,6R,6aR)-6-hexyl-2,4-dioxo-3,3a,6,6a-tetrahydrofuro[2,3-c]furan-3-yl]methyl]-2-[(1R)-1-hydroxyheptyl]-4-methyl-5-oxofuran-3-carboxylate.
What is the SMILES notation for methyl (2S)-2-[[(3S,3aS,6R,6aR)-6-hexyl-2,4-dioxo-3,3a,6,6a-tetrahydrofuro[2,3-c]furan-3-yl]methyl]-2-[(1R)-1-hydroxyheptyl]-4-methyl-5-oxofuran-3-carboxylate?
The canonical SMILES for methyl (2S)-2-[[(3S,3aS,6R,6aR)-6-hexyl-2,4-dioxo-3,3a,6,6a-tetrahydrofuro[2,3-c]furan-3-yl]methyl]-2-[(1R)-1-hydroxyheptyl]-4-methyl-5-oxofuran-3-carboxylate is CCCCCC[C@@H](O)[C@@]1(C[C@@H]2C(=O)O[C@@H]3[C@H]2C(=O)O[C@@H]3CCCCCC)OC(=O)C(C)=C1C(=O)OC.
What is the InChIKey of methyl (2S)-2-[[(3S,3aS,6R,6aR)-6-hexyl-2,4-dioxo-3,3a,6,6a-tetrahydrofuro[2,3-c]furan-3-yl]methyl]-2-[(1R)-1-hydroxyheptyl]-4-methyl-5-oxofuran-3-carboxylate?
The InChIKey is CPYDOXWTPKFFRN-KYZFODTRSA-N. The full InChI is InChI=1S/C27H40O9/c1-5-7-9-11-13-18-22-20(25(31)34-18)17(24(30)35-22)15-27(19(28)14-12-10-8-6-2)21(26(32)33-4)16(3)23(29)36-27/h17-20,22,28H,5-15H2,1-4H3/t17-,18+,19+,20-,22-,27+/m0/s1.
What are the key properties of methyl (2S)-2-[[(3S,3aS,6R,6aR)-6-hexyl-2,4-dioxo-3,3a,6,6a-tetrahydrofuro[2,3-c]furan-3-yl]methyl]-2-[(1R)-1-hydroxyheptyl]-4-methyl-5-oxofuran-3-carboxylate?
methyl (2S)-2-[[(3S,3aS,6R,6aR)-6-hexyl-2,4-dioxo-3,3a,6,6a-tetrahydrofuro[2,3-c]furan-3-yl]methyl]-2-[(1R)-1-hydroxyheptyl]-4-methyl-5-oxofuran-3-carboxylate has a molecular weight of 508.61 g/mol, XLogP of 3.55, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(3S,3aS,6R,6aR)-6-hexyl-2,4-dioxo-3,3a,6,6a-tetrahydrofuro[2,3-c]furan-3-yl]methyl]-2-[(1R)-1-hydroxyheptyl]-4-methyl-5-oxofuran-3-carboxylate is sourced from PubChem (CID 146682713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).