(1R)-6-(4-butylphenoxy)-1-[(2S,5R)-5-[(1R)-5-(4-butylphenoxy)-1-hydroxypentyl]oxolan-2-yl]hexan-1-ol

C35H54O5 — CID 102153015

IUPAC(1R)-6-(4-butylphenoxy)-1-[(2S,5R)-5-[(1R)-5-(4-butylphenoxy)-1-hydroxypentyl]oxolan-2-yl]hexan-1-ol
SMILESCCCCc1ccc(OCCCCC[C@@H](O)[C@@H]2CC[C@H]([C@H](O)CCCCOc3ccc(CCCC)cc3)O2)cc1
InChIInChI=1S/C35H54O5/c1-3-5-12-28-16-20-30(21-17-28)38-26-10-7-8-14-32(36)34-24-25-35(40-34)33(37)15-9-11-27-39-31-22-18-29(19-23-31)13-6-4-2/h16-23,32-37H,3-15,24-27H2,1-2H3/t32-,33-,34+,35-/m1/s1
InChIKeyPDIXJFQUGTYVOC-NDLNHBFLSA-N
MW554.81 g/mol
LogP7.83
Rot. Bonds21

About (1R)-6-(4-butylphenoxy)-1-[(2S,5R)-5-[(1R)-5-(4-butylphenoxy)-1-hydroxypentyl]oxolan-2-yl]hexan-1-ol

(1R)-6-(4-butylphenoxy)-1-[(2S,5R)-5-[(1R)-5-(4-butylphenoxy)-1-hydroxypentyl]oxolan-2-yl]hexan-1-ol (PubChem CID 102153015) has the molecular formula C35H54O5 and a molecular weight of 554.81 g/mol. Its IUPAC name is (1R)-6-(4-butylphenoxy)-1-[(2S,5R)-5-[(1R)-5-(4-butylphenoxy)-1-hydroxypentyl]oxolan-2-yl]hexan-1-ol.

Molecular Properties

Compound Name(1R)-6-(4-butylphenoxy)-1-[(2S,5R)-5-[(1R)-5-(4-butylphenoxy)-1-hydroxypentyl]oxolan-2-yl]hexan-1-ol
PubChem CID102153015
Molecular FormulaC35H54O5
Molecular Weight554.81 g/mol
Exact Mass554.40
IUPAC Name(1R)-6-(4-butylphenoxy)-1-[(2S,5R)-5-[(1R)-5-(4-butylphenoxy)-1-hydroxypentyl]oxolan-2-yl]hexan-1-ol
SMILESCCCCc1ccc(OCCCCC[C@@H](O)[C@@H]2CC[C@H]([C@H](O)CCCCOc3ccc(CCCC)cc3)O2)cc1
InChIInChI=1S/C35H54O5/c1-3-5-12-28-16-20-30(21-17-28)38-26-10-7-8-14-32(36)34-24-25-35(40-34)33(37)15-9-11-27-39-31-22-18-29(19-23-31)13-6-4-2/h16-23,32-37H,3-15,24-27H2,1-2H3/t32-,33-,34+,35-/m1/s1
InChIKeyPDIXJFQUGTYVOC-NDLNHBFLSA-N
XLogP7.83
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds21
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.81
LogP ≤ 57.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(1R)-1-[(2R,5S)-5-[(2R,5S)-5-[(1S)-1-hydroxy-6-(4-propylphenoxy)hexyl]oxolan-2-yl]oxolan-2-yl]-6-(4-propylphenoxy)hexan-1-ol
CID 102153010
5-(4-butylphenoxy)pentan-1-ol
CID 113322723
(4-butylphenyl)-[4-[6-[4-[(4-butylphenyl)diazenyl]phenoxy]hexoxy]phenyl]diazene
CID 101048958
1-hexoxy-4-pentylbenzene
CID 54277450
(4-pentylphenyl)-[4-[7-[4-[(4-pentylphenyl)diazenyl]phenoxy]heptoxy]phenyl]diazene
CID 101048948
1-(5-bromohexoxy)-4-hexylbenzene
CID 91231401
5-(4-heptoxyphenyl)-3-methylpentan-2-ol
CID 143147990
(2R)-4-(4-butoxyphenyl)butan-2-ol
CID 93086996
1-butyl-4-(4-chlorobutoxy)benzene
CID 115492522
1-nonoxy-4-propylbenzene
CID 118632119
4-[4-(4-decoxyphenyl)phenyl]butan-2-ol
CID 18927874
1-(2-icosoxyethoxy)-4-nonylbenzene
CID 175309903

Frequently Asked Questions

What is the IUPAC name of (1R)-6-(4-butylphenoxy)-1-[(2S,5R)-5-[(1R)-5-(4-butylphenoxy)-1-hydroxypentyl]oxolan-2-yl]hexan-1-ol?
The IUPAC name of (1R)-6-(4-butylphenoxy)-1-[(2S,5R)-5-[(1R)-5-(4-butylphenoxy)-1-hydroxypentyl]oxolan-2-yl]hexan-1-ol (CID 102153015) is (1R)-6-(4-butylphenoxy)-1-[(2S,5R)-5-[(1R)-5-(4-butylphenoxy)-1-hydroxypentyl]oxolan-2-yl]hexan-1-ol.
What is the SMILES notation for (1R)-6-(4-butylphenoxy)-1-[(2S,5R)-5-[(1R)-5-(4-butylphenoxy)-1-hydroxypentyl]oxolan-2-yl]hexan-1-ol?
The canonical SMILES for (1R)-6-(4-butylphenoxy)-1-[(2S,5R)-5-[(1R)-5-(4-butylphenoxy)-1-hydroxypentyl]oxolan-2-yl]hexan-1-ol is CCCCc1ccc(OCCCCC[C@@H](O)[C@@H]2CC[C@H]([C@H](O)CCCCOc3ccc(CCCC)cc3)O2)cc1.
What is the InChIKey of (1R)-6-(4-butylphenoxy)-1-[(2S,5R)-5-[(1R)-5-(4-butylphenoxy)-1-hydroxypentyl]oxolan-2-yl]hexan-1-ol?
The InChIKey is PDIXJFQUGTYVOC-NDLNHBFLSA-N. The full InChI is InChI=1S/C35H54O5/c1-3-5-12-28-16-20-30(21-17-28)38-26-10-7-8-14-32(36)34-24-25-35(40-34)33(37)15-9-11-27-39-31-22-18-29(19-23-31)13-6-4-2/h16-23,32-37H,3-15,24-27H2,1-2H3/t32-,33-,34+,35-/m1/s1.
What are the key properties of (1R)-6-(4-butylphenoxy)-1-[(2S,5R)-5-[(1R)-5-(4-butylphenoxy)-1-hydroxypentyl]oxolan-2-yl]hexan-1-ol?
(1R)-6-(4-butylphenoxy)-1-[(2S,5R)-5-[(1R)-5-(4-butylphenoxy)-1-hydroxypentyl]oxolan-2-yl]hexan-1-ol has a molecular weight of 554.81 g/mol, XLogP of 7.83, 21 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-6-(4-butylphenoxy)-1-[(2S,5R)-5-[(1R)-5-(4-butylphenoxy)-1-hydroxypentyl]oxolan-2-yl]hexan-1-ol is sourced from PubChem (CID 102153015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).