(2R)-2-[[(2R,4R,6R)-6-[(2S,6S)-2,6-dihydroxy-4-oxohenicosyl]-2-methyl-1,3-dioxan-4-yl]methyl]-2,3-dihydropyran-6-one

C32H56O7 — CID 134954900

IUPAC(2R)-2-[[(2R,4R,6R)-6-[(2S,6S)-2,6-dihydroxy-4-oxohenicosyl]-2-methyl-1,3-dioxan-4-yl]methyl]-2,3-dihydropyran-6-one
SMILESCCCCCCCCCCCCCCC[C@H](O)CC(=O)C[C@@H](O)C[C@@H]1C[C@H](C[C@H]2CC=CC(=O)O2)O[C@H](C)O1
InChIInChI=1S/C32H56O7/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-17-26(33)20-27(34)21-28(35)22-30-24-31(38-25(2)37-30)23-29-18-16-19-32(36)39-29/h16,19,25-26,28-31,33,35H,3-15,17-18,20-24H2,1-2H3/t25-,26+,28-,29-,30-,31+/m1/s1
InChIKeyKZLGRAHOMALHFH-YTOXAROQSA-N
MW552.79 g/mol
LogP6.71
Rot. Bonds22

About (2R)-2-[[(2R,4R,6R)-6-[(2S,6S)-2,6-dihydroxy-4-oxohenicosyl]-2-methyl-1,3-dioxan-4-yl]methyl]-2,3-dihydropyran-6-one

(2R)-2-[[(2R,4R,6R)-6-[(2S,6S)-2,6-dihydroxy-4-oxohenicosyl]-2-methyl-1,3-dioxan-4-yl]methyl]-2,3-dihydropyran-6-one (PubChem CID 134954900) has the molecular formula C32H56O7 and a molecular weight of 552.79 g/mol. Its IUPAC name is (2R)-2-[[(2R,4R,6R)-6-[(2S,6S)-2,6-dihydroxy-4-oxohenicosyl]-2-methyl-1,3-dioxan-4-yl]methyl]-2,3-dihydropyran-6-one.

Molecular Properties

Compound Name(2R)-2-[[(2R,4R,6R)-6-[(2S,6S)-2,6-dihydroxy-4-oxohenicosyl]-2-methyl-1,3-dioxan-4-yl]methyl]-2,3-dihydropyran-6-one
PubChem CID134954900
Molecular FormulaC32H56O7
Molecular Weight552.79 g/mol
Exact Mass552.40
IUPAC Name(2R)-2-[[(2R,4R,6R)-6-[(2S,6S)-2,6-dihydroxy-4-oxohenicosyl]-2-methyl-1,3-dioxan-4-yl]methyl]-2,3-dihydropyran-6-one
SMILESCCCCCCCCCCCCCCC[C@H](O)CC(=O)C[C@@H](O)C[C@@H]1C[C@H](C[C@H]2CC=CC(=O)O2)O[C@H](C)O1
InChIInChI=1S/C32H56O7/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-17-26(33)20-27(34)21-28(35)22-30-24-31(38-25(2)37-30)23-29-18-16-19-32(36)39-29/h16,19,25-26,28-31,33,35H,3-15,17-18,20-24H2,1-2H3/t25-,26+,28-,29-,30-,31+/m1/s1
InChIKeyKZLGRAHOMALHFH-YTOXAROQSA-N
XLogP6.71
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds22
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.79
LogP ≤ 56.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2R)-2-[[(2R,4R,6R)-6-[(2S,6S)-2,6-dihydroxy-4-oxohenicosyl]-2-methyl-1,3-dioxan-4-yl]methyl]-2,3-dihydropyran-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(2R,4R,6R)-6-[(2S,6S)-2,6-dihydroxy-4-oxohenicosyl]-2-methyl-1,3-dioxan-4-yl]methyl]-2,3-dihydropyran-6-one?
The IUPAC name of (2R)-2-[[(2R,4R,6R)-6-[(2S,6S)-2,6-dihydroxy-4-oxohenicosyl]-2-methyl-1,3-dioxan-4-yl]methyl]-2,3-dihydropyran-6-one (CID 134954900) is (2R)-2-[[(2R,4R,6R)-6-[(2S,6S)-2,6-dihydroxy-4-oxohenicosyl]-2-methyl-1,3-dioxan-4-yl]methyl]-2,3-dihydropyran-6-one.
What is the SMILES notation for (2R)-2-[[(2R,4R,6R)-6-[(2S,6S)-2,6-dihydroxy-4-oxohenicosyl]-2-methyl-1,3-dioxan-4-yl]methyl]-2,3-dihydropyran-6-one?
The canonical SMILES for (2R)-2-[[(2R,4R,6R)-6-[(2S,6S)-2,6-dihydroxy-4-oxohenicosyl]-2-methyl-1,3-dioxan-4-yl]methyl]-2,3-dihydropyran-6-one is CCCCCCCCCCCCCCC[C@H](O)CC(=O)C[C@@H](O)C[C@@H]1C[C@H](C[C@H]2CC=CC(=O)O2)O[C@H](C)O1.
What is the InChIKey of (2R)-2-[[(2R,4R,6R)-6-[(2S,6S)-2,6-dihydroxy-4-oxohenicosyl]-2-methyl-1,3-dioxan-4-yl]methyl]-2,3-dihydropyran-6-one?
The InChIKey is KZLGRAHOMALHFH-YTOXAROQSA-N. The full InChI is InChI=1S/C32H56O7/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-17-26(33)20-27(34)21-28(35)22-30-24-31(38-25(2)37-30)23-29-18-16-19-32(36)39-29/h16,19,25-26,28-31,33,35H,3-15,17-18,20-24H2,1-2H3/t25-,26+,28-,29-,30-,31+/m1/s1.
What are the key properties of (2R)-2-[[(2R,4R,6R)-6-[(2S,6S)-2,6-dihydroxy-4-oxohenicosyl]-2-methyl-1,3-dioxan-4-yl]methyl]-2,3-dihydropyran-6-one?
(2R)-2-[[(2R,4R,6R)-6-[(2S,6S)-2,6-dihydroxy-4-oxohenicosyl]-2-methyl-1,3-dioxan-4-yl]methyl]-2,3-dihydropyran-6-one has a molecular weight of 552.79 g/mol, XLogP of 6.71, 22 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(2R,4R,6R)-6-[(2S,6S)-2,6-dihydroxy-4-oxohenicosyl]-2-methyl-1,3-dioxan-4-yl]methyl]-2,3-dihydropyran-6-one is sourced from PubChem (CID 134954900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).