(2S,3S)-12-[(2R,3S,5R)-3-hydroxy-5-[(1R)-1-hydroxydec-9-enyl]-2-pentyloxolan-2-yl]dodecane-2,3-diol

C31H60O5 — CID 91357477

IUPAC(2S,3S)-12-[(2R,3S,5R)-3-hydroxy-5-[(1R)-1-hydroxydec-9-enyl]-2-pentyloxolan-2-yl]dodecane-2,3-diol
SMILESC=CCCCCCCC[C@@H](O)[C@H]1C[C@H](O)[C@@](CCCCC)(CCCCCCCCC[C@H](O)[C@H](C)O)O1
InChIInChI=1S/C31H60O5/c1-4-6-8-9-11-15-18-22-28(34)29-25-30(35)31(36-29,23-19-7-5-2)24-20-16-13-10-12-14-17-21-27(33)26(3)32/h4,26-30,32-35H,1,5-25H2,2-3H3/t26-,27-,28+,29+,30-,31+/m0/s1
InChIKeyJDZTVWHSYRYFDA-XEGIUAKZSA-N
MW512.82 g/mol
LogP6.99
Rot. Bonds24

About (2S,3S)-12-[(2R,3S,5R)-3-hydroxy-5-[(1R)-1-hydroxydec-9-enyl]-2-pentyloxolan-2-yl]dodecane-2,3-diol

(2S,3S)-12-[(2R,3S,5R)-3-hydroxy-5-[(1R)-1-hydroxydec-9-enyl]-2-pentyloxolan-2-yl]dodecane-2,3-diol (PubChem CID 91357477) has the molecular formula C31H60O5 and a molecular weight of 512.82 g/mol. Its IUPAC name is (2S,3S)-12-[(2R,3S,5R)-3-hydroxy-5-[(1R)-1-hydroxydec-9-enyl]-2-pentyloxolan-2-yl]dodecane-2,3-diol.

Molecular Properties

Compound Name(2S,3S)-12-[(2R,3S,5R)-3-hydroxy-5-[(1R)-1-hydroxydec-9-enyl]-2-pentyloxolan-2-yl]dodecane-2,3-diol
PubChem CID91357477
Molecular FormulaC31H60O5
Molecular Weight512.82 g/mol
Exact Mass512.44
IUPAC Name(2S,3S)-12-[(2R,3S,5R)-3-hydroxy-5-[(1R)-1-hydroxydec-9-enyl]-2-pentyloxolan-2-yl]dodecane-2,3-diol
SMILESC=CCCCCCCC[C@@H](O)[C@H]1C[C@H](O)[C@@](CCCCC)(CCCCCCCCC[C@H](O)[C@H](C)O)O1
InChIInChI=1S/C31H60O5/c1-4-6-8-9-11-15-18-22-28(34)29-25-30(35)31(36-29,23-19-7-5-2)24-20-16-13-10-12-14-17-21-27(33)26(3)32/h4,26-30,32-35H,1,5-25H2,2-3H3/t26-,27-,28+,29+,30-,31+/m0/s1
InChIKeyJDZTVWHSYRYFDA-XEGIUAKZSA-N
XLogP6.99
TPSA90.15 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds24
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.82
LogP ≤ 56.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-12-[(2R,3S,5R)-3-hydroxy-5-[(1R)-1-hydroxydec-9-enyl]-2-pentyloxolan-2-yl]dodecane-2,3-diol?
The IUPAC name of (2S,3S)-12-[(2R,3S,5R)-3-hydroxy-5-[(1R)-1-hydroxydec-9-enyl]-2-pentyloxolan-2-yl]dodecane-2,3-diol (CID 91357477) is (2S,3S)-12-[(2R,3S,5R)-3-hydroxy-5-[(1R)-1-hydroxydec-9-enyl]-2-pentyloxolan-2-yl]dodecane-2,3-diol.
What is the SMILES notation for (2S,3S)-12-[(2R,3S,5R)-3-hydroxy-5-[(1R)-1-hydroxydec-9-enyl]-2-pentyloxolan-2-yl]dodecane-2,3-diol?
The canonical SMILES for (2S,3S)-12-[(2R,3S,5R)-3-hydroxy-5-[(1R)-1-hydroxydec-9-enyl]-2-pentyloxolan-2-yl]dodecane-2,3-diol is C=CCCCCCCC[C@@H](O)[C@H]1C[C@H](O)[C@@](CCCCC)(CCCCCCCCC[C@H](O)[C@H](C)O)O1.
What is the InChIKey of (2S,3S)-12-[(2R,3S,5R)-3-hydroxy-5-[(1R)-1-hydroxydec-9-enyl]-2-pentyloxolan-2-yl]dodecane-2,3-diol?
The InChIKey is JDZTVWHSYRYFDA-XEGIUAKZSA-N. The full InChI is InChI=1S/C31H60O5/c1-4-6-8-9-11-15-18-22-28(34)29-25-30(35)31(36-29,23-19-7-5-2)24-20-16-13-10-12-14-17-21-27(33)26(3)32/h4,26-30,32-35H,1,5-25H2,2-3H3/t26-,27-,28+,29+,30-,31+/m0/s1.
What are the key properties of (2S,3S)-12-[(2R,3S,5R)-3-hydroxy-5-[(1R)-1-hydroxydec-9-enyl]-2-pentyloxolan-2-yl]dodecane-2,3-diol?
(2S,3S)-12-[(2R,3S,5R)-3-hydroxy-5-[(1R)-1-hydroxydec-9-enyl]-2-pentyloxolan-2-yl]dodecane-2,3-diol has a molecular weight of 512.82 g/mol, XLogP of 6.99, 24 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-12-[(2R,3S,5R)-3-hydroxy-5-[(1R)-1-hydroxydec-9-enyl]-2-pentyloxolan-2-yl]dodecane-2,3-diol is sourced from PubChem (CID 91357477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).