(2R)-4-[(2S)-2,11-dihydroxy-11-[5-[5-(1-hydroxyundecyl)oxolan-2-yl]oxolan-2-yl]undecyl]-2-methyl-2H-furan-5-one

C35H62O7 — CID 46931063

IUPAC(2R)-4-[(2S)-2,11-dihydroxy-11-[5-[5-(1-hydroxyundecyl)oxolan-2-yl]oxolan-2-yl]undecyl]-2-methyl-2H-furan-5-one
SMILESCCCCCCCCCCC(O)C1CCC(C2CCC(C(O)CCCCCCCC[C@H](O)CC3=C[C@@H](C)OC3=O)O2)O1
InChIInChI=1S/C35H62O7/c1-3-4-5-6-7-8-12-15-18-29(37)31-20-22-33(41-31)34-23-21-32(42-34)30(38)19-16-13-10-9-11-14-17-28(36)25-27-24-26(2)40-35(27)39/h24,26,28-34,36-38H,3-23,25H2,1-2H3/t26-,28+,29?,30?,31?,32?,33?,34?/m1/s1
InChIKeyYVZIPERWMPDEIZ-PZHNDOPMSA-N
MW594.87 g/mol
LogP7.08
Rot. Bonds23

About (2R)-4-[(2S)-2,11-dihydroxy-11-[5-[5-(1-hydroxyundecyl)oxolan-2-yl]oxolan-2-yl]undecyl]-2-methyl-2H-furan-5-one

(2R)-4-[(2S)-2,11-dihydroxy-11-[5-[5-(1-hydroxyundecyl)oxolan-2-yl]oxolan-2-yl]undecyl]-2-methyl-2H-furan-5-one (PubChem CID 46931063) has the molecular formula C35H62O7 and a molecular weight of 594.87 g/mol. Its IUPAC name is (2R)-4-[(2S)-2,11-dihydroxy-11-[5-[5-(1-hydroxyundecyl)oxolan-2-yl]oxolan-2-yl]undecyl]-2-methyl-2H-furan-5-one.

Molecular Properties

Compound Name(2R)-4-[(2S)-2,11-dihydroxy-11-[5-[5-(1-hydroxyundecyl)oxolan-2-yl]oxolan-2-yl]undecyl]-2-methyl-2H-furan-5-one
PubChem CID46931063
Molecular FormulaC35H62O7
Molecular Weight594.87 g/mol
Exact Mass594.45
IUPAC Name(2R)-4-[(2S)-2,11-dihydroxy-11-[5-[5-(1-hydroxyundecyl)oxolan-2-yl]oxolan-2-yl]undecyl]-2-methyl-2H-furan-5-one
SMILESCCCCCCCCCCC(O)C1CCC(C2CCC(C(O)CCCCCCCC[C@H](O)CC3=C[C@@H](C)OC3=O)O2)O1
InChIInChI=1S/C35H62O7/c1-3-4-5-6-7-8-12-15-18-29(37)31-20-22-33(41-31)34-23-21-32(42-34)30(38)19-16-13-10-9-11-14-17-28(36)25-27-24-26(2)40-35(27)39/h24,26,28-34,36-38H,3-23,25H2,1-2H3/t26-,28+,29?,30?,31?,32?,33?,34?/m1/s1
InChIKeyYVZIPERWMPDEIZ-PZHNDOPMSA-N
XLogP7.08
TPSA105.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds23
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.87
LogP ≤ 57.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-4-[(2S)-2,11-dihydroxy-11-[5-[5-(1-hydroxyundecyl)oxolan-2-yl]oxolan-2-yl]undecyl]-2-methyl-2H-furan-5-one?
The IUPAC name of (2R)-4-[(2S)-2,11-dihydroxy-11-[5-[5-(1-hydroxyundecyl)oxolan-2-yl]oxolan-2-yl]undecyl]-2-methyl-2H-furan-5-one (CID 46931063) is (2R)-4-[(2S)-2,11-dihydroxy-11-[5-[5-(1-hydroxyundecyl)oxolan-2-yl]oxolan-2-yl]undecyl]-2-methyl-2H-furan-5-one.
What is the SMILES notation for (2R)-4-[(2S)-2,11-dihydroxy-11-[5-[5-(1-hydroxyundecyl)oxolan-2-yl]oxolan-2-yl]undecyl]-2-methyl-2H-furan-5-one?
The canonical SMILES for (2R)-4-[(2S)-2,11-dihydroxy-11-[5-[5-(1-hydroxyundecyl)oxolan-2-yl]oxolan-2-yl]undecyl]-2-methyl-2H-furan-5-one is CCCCCCCCCCC(O)C1CCC(C2CCC(C(O)CCCCCCCC[C@H](O)CC3=C[C@@H](C)OC3=O)O2)O1.
What is the InChIKey of (2R)-4-[(2S)-2,11-dihydroxy-11-[5-[5-(1-hydroxyundecyl)oxolan-2-yl]oxolan-2-yl]undecyl]-2-methyl-2H-furan-5-one?
The InChIKey is YVZIPERWMPDEIZ-PZHNDOPMSA-N. The full InChI is InChI=1S/C35H62O7/c1-3-4-5-6-7-8-12-15-18-29(37)31-20-22-33(41-31)34-23-21-32(42-34)30(38)19-16-13-10-9-11-14-17-28(36)25-27-24-26(2)40-35(27)39/h24,26,28-34,36-38H,3-23,25H2,1-2H3/t26-,28+,29?,30?,31?,32?,33?,34?/m1/s1.
What are the key properties of (2R)-4-[(2S)-2,11-dihydroxy-11-[5-[5-(1-hydroxyundecyl)oxolan-2-yl]oxolan-2-yl]undecyl]-2-methyl-2H-furan-5-one?
(2R)-4-[(2S)-2,11-dihydroxy-11-[5-[5-(1-hydroxyundecyl)oxolan-2-yl]oxolan-2-yl]undecyl]-2-methyl-2H-furan-5-one has a molecular weight of 594.87 g/mol, XLogP of 7.08, 23 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-[(2S)-2,11-dihydroxy-11-[5-[5-(1-hydroxyundecyl)oxolan-2-yl]oxolan-2-yl]undecyl]-2-methyl-2H-furan-5-one is sourced from PubChem (CID 46931063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).