(2S,3S,4S,5R)-6-[(E)-2,6,10,14-tetramethylpentadec-1-enoxy]hexane-1,2,3,4,5-pentol

C25H50O6 — CID 173483496

IUPAC(2S,3S,4S,5R)-6-[(E)-2,6,10,14-tetramethylpentadec-1-enoxy]hexane-1,2,3,4,5-pentol
SMILESC/C(=C\OC[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO)CCCC(C)CCCC(C)CCCC(C)C
InChIInChI=1S/C25H50O6/c1-18(2)9-6-10-19(3)11-7-12-20(4)13-8-14-21(5)16-31-17-23(28)25(30)24(29)22(27)15-26/h16,18-20,22-30H,6-15,17H2,1-5H3/b21-16+/t19?,20?,22-,23+,24-,25-/m0/s1
InChIKeyKXHLGCBRKODMKM-MMXQPBHMSA-N
MW446.67 g/mol
LogP3.78
Rot. Bonds19

About (2S,3S,4S,5R)-6-[(E)-2,6,10,14-tetramethylpentadec-1-enoxy]hexane-1,2,3,4,5-pentol

(2S,3S,4S,5R)-6-[(E)-2,6,10,14-tetramethylpentadec-1-enoxy]hexane-1,2,3,4,5-pentol (PubChem CID 173483496) has the molecular formula C25H50O6 and a molecular weight of 446.67 g/mol. Its IUPAC name is (2S,3S,4S,5R)-6-[(E)-2,6,10,14-tetramethylpentadec-1-enoxy]hexane-1,2,3,4,5-pentol.

Molecular Properties

Compound Name(2S,3S,4S,5R)-6-[(E)-2,6,10,14-tetramethylpentadec-1-enoxy]hexane-1,2,3,4,5-pentol
PubChem CID173483496
Molecular FormulaC25H50O6
Molecular Weight446.67 g/mol
Exact Mass446.36
IUPAC Name(2S,3S,4S,5R)-6-[(E)-2,6,10,14-tetramethylpentadec-1-enoxy]hexane-1,2,3,4,5-pentol
SMILESC/C(=C\OC[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO)CCCC(C)CCCC(C)CCCC(C)C
InChIInChI=1S/C25H50O6/c1-18(2)9-6-10-19(3)11-7-12-20(4)13-8-14-21(5)16-31-17-23(28)25(30)24(29)22(27)15-26/h16,18-20,22-30H,6-15,17H2,1-5H3/b21-16+/t19?,20?,22-,23+,24-,25-/m0/s1
InChIKeyKXHLGCBRKODMKM-MMXQPBHMSA-N
XLogP3.78
TPSA110.38 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.67
LogP ≤ 53.78
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

[(2S,3S,4S,5S)-2,3,4,5,6-pentahydroxyhexyl] 3,7,11,15-tetramethylhexadec-2-enoate
CID 123691187
(2R,3R,4R,5R)-6-[(E)-5,9,13-trimethyltetradec-4-enoxy]hexane-1,2,3,4,5-pentol
CID 89051859
(2R,3S,4S)-5-[(E)-5,9,13-trimethyltetradec-4-enoxy]pentane-1,2,3,4-tetrol
CID 89051803
(2R,3S)-4-(3,7,11,15-tetramethylhexadec-2-enoxy)butane-1,2,3-triol
CID 123911046
(3R,4S,5R)-3,4,5,6-tetrahydroxy-1-[(E)-3,7,11,15-tetramethylhexadec-2-enoxy]hexan-2-one
CID 89051911
(2R,3R)-1,2,3,4-tetrahydroxy-9,13,17,21-tetramethyldocosan-5-one
CID 175807272
(E,20R,24R)-2,6,10,16,20,24,28-heptamethylnonacos-15-en-14-ol
CID 174796441
(E)-3,7,11,15-tetramethyl(2,5,6,9,10,13,14-13C7)hexadec-2-en-1-ol
CID 10638184
[(2S,3R)-2,3,4-trihydroxybutyl] 4,8,12-trimethyltridec-3-enoate
CID 141302471
[(3R,4S,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl] (E)-5,9,13,17-tetramethyloctadec-4-enoate
CID 89051937
CID 160640482
CID 160640482
(E)-3,7,11,15,20,24,28-heptamethylnonacos-2-en-1-ol
CID 174796442

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R)-6-[(E)-2,6,10,14-tetramethylpentadec-1-enoxy]hexane-1,2,3,4,5-pentol?
The IUPAC name of (2S,3S,4S,5R)-6-[(E)-2,6,10,14-tetramethylpentadec-1-enoxy]hexane-1,2,3,4,5-pentol (CID 173483496) is (2S,3S,4S,5R)-6-[(E)-2,6,10,14-tetramethylpentadec-1-enoxy]hexane-1,2,3,4,5-pentol.
What is the SMILES notation for (2S,3S,4S,5R)-6-[(E)-2,6,10,14-tetramethylpentadec-1-enoxy]hexane-1,2,3,4,5-pentol?
The canonical SMILES for (2S,3S,4S,5R)-6-[(E)-2,6,10,14-tetramethylpentadec-1-enoxy]hexane-1,2,3,4,5-pentol is C/C(=C\OC[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO)CCCC(C)CCCC(C)CCCC(C)C.
What is the InChIKey of (2S,3S,4S,5R)-6-[(E)-2,6,10,14-tetramethylpentadec-1-enoxy]hexane-1,2,3,4,5-pentol?
The InChIKey is KXHLGCBRKODMKM-MMXQPBHMSA-N. The full InChI is InChI=1S/C25H50O6/c1-18(2)9-6-10-19(3)11-7-12-20(4)13-8-14-21(5)16-31-17-23(28)25(30)24(29)22(27)15-26/h16,18-20,22-30H,6-15,17H2,1-5H3/b21-16+/t19?,20?,22-,23+,24-,25-/m0/s1.
What are the key properties of (2S,3S,4S,5R)-6-[(E)-2,6,10,14-tetramethylpentadec-1-enoxy]hexane-1,2,3,4,5-pentol?
(2S,3S,4S,5R)-6-[(E)-2,6,10,14-tetramethylpentadec-1-enoxy]hexane-1,2,3,4,5-pentol has a molecular weight of 446.67 g/mol, XLogP of 3.78, 19 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R)-6-[(E)-2,6,10,14-tetramethylpentadec-1-enoxy]hexane-1,2,3,4,5-pentol is sourced from PubChem (CID 173483496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).