[2-hydroxy-3-[2-[2-[2-[2-hydroxy-3-(3-sulfanylbutanoyloxy)propoxy]phenyl]propan-2-yl]phenoxy]propyl] 3-sulfanylbutanoate

C29H40O8S2 — CID 87169403

IUPAC[2-hydroxy-3-[2-[2-[2-[2-hydroxy-3-(3-sulfanylbutanoyloxy)propoxy]phenyl]propan-2-yl]phenoxy]propyl] 3-sulfanylbutanoate
SMILESCC(S)CC(=O)OCC(O)COc1ccccc1C(C)(C)c1ccccc1OCC(O)COC(=O)CC(C)S
InChIInChI=1S/C29H40O8S2/c1-19(38)13-27(32)36-17-21(30)15-34-25-11-7-5-9-23(25)29(3,4)24-10-6-8-12-26(24)35-16-22(31)18-37-28(33)14-20(2)39/h5-12,19-22,30-31,38-39H,13-18H2,1-4H3
InChIKeyWQPDZJVBLADAQQ-UHFFFAOYSA-N
MW580.77 g/mol
LogP4.00
Rot. Bonds16

About [2-hydroxy-3-[2-[2-[2-[2-hydroxy-3-(3-sulfanylbutanoyloxy)propoxy]phenyl]propan-2-yl]phenoxy]propyl] 3-sulfanylbutanoate

[2-hydroxy-3-[2-[2-[2-[2-hydroxy-3-(3-sulfanylbutanoyloxy)propoxy]phenyl]propan-2-yl]phenoxy]propyl] 3-sulfanylbutanoate (PubChem CID 87169403) has the molecular formula C29H40O8S2 and a molecular weight of 580.77 g/mol. Its IUPAC name is [2-hydroxy-3-[2-[2-[2-[2-hydroxy-3-(3-sulfanylbutanoyloxy)propoxy]phenyl]propan-2-yl]phenoxy]propyl] 3-sulfanylbutanoate.

Molecular Properties

Compound Name[2-hydroxy-3-[2-[2-[2-[2-hydroxy-3-(3-sulfanylbutanoyloxy)propoxy]phenyl]propan-2-yl]phenoxy]propyl] 3-sulfanylbutanoate
PubChem CID87169403
Molecular FormulaC29H40O8S2
Molecular Weight580.77 g/mol
Exact Mass580.22
IUPAC Name[2-hydroxy-3-[2-[2-[2-[2-hydroxy-3-(3-sulfanylbutanoyloxy)propoxy]phenyl]propan-2-yl]phenoxy]propyl] 3-sulfanylbutanoate
SMILESCC(S)CC(=O)OCC(O)COc1ccccc1C(C)(C)c1ccccc1OCC(O)COC(=O)CC(C)S
InChIInChI=1S/C29H40O8S2/c1-19(38)13-27(32)36-17-21(30)15-34-25-11-7-5-9-23(25)29(3,4)24-10-6-8-12-26(24)35-16-22(31)18-37-28(33)14-20(2)39/h5-12,19-22,30-31,38-39H,13-18H2,1-4H3
InChIKeyWQPDZJVBLADAQQ-UHFFFAOYSA-N
XLogP4.00
TPSA111.52 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.77
LogP ≤ 54.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

[3-[2-[2-[2-(3-but-2-enoyloxy-2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl] but-2-enoate
CID 57254030
[2-hydroxy-3-[2-[2-[2-[2-hydroxy-3-(2-methylprop-2-enoylperoxy)propoxy]phenyl]propan-2-yl]phenoxy]propyl] 2-methylprop-2-eneperoxoate
CID 159991039
(2-methylphenyl) 3-sulfanylbutanoate
CID 118306824
(2S)-2-amino-N-[2-hydroxy-3-[2-(trifluoromethyl)phenoxy]propyl]-N,3,3-trimethylbutanamide;hydrochloride
CID 119741458
[(2S)-2-hydroxy-3-(2-methylphenoxy)propyl] carbamate
CID 76969657
(2R)-1-amino-3-[2-(trifluoromethyl)phenoxy]propan-2-ol
CID 30121905
3-amino-N-[2-hydroxy-3-[2-(trifluoromethyl)phenoxy]propyl]-N-methyl-3-phenylpropanamide
CID 119950359
1-(2-tert-butylphenoxy)propan-2-amine
CID 16795188
N-[(2R)-2-hydroxy-3-[2-(trifluoromethyl)phenoxy]propyl]-N-methyl-2-(trifluoromethyl)benzamide
CID 95787037
carbamic acid;1-prop-2-ynoxy-3-[2-(trifluoromethyl)phenoxy]propan-2-ol
CID 71436755
1-(tert-butylamino)-3-(2-tert-butylphenoxy)propan-2-ol;hydrochloride
CID 2873516
[(2S)-3-(2-tert-butylphenoxy)-2-hydroxypropyl]-[(1R)-1-phenylethyl]azanium
CID 7482163

Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-3-[2-[2-[2-[2-hydroxy-3-(3-sulfanylbutanoyloxy)propoxy]phenyl]propan-2-yl]phenoxy]propyl] 3-sulfanylbutanoate?
The IUPAC name of [2-hydroxy-3-[2-[2-[2-[2-hydroxy-3-(3-sulfanylbutanoyloxy)propoxy]phenyl]propan-2-yl]phenoxy]propyl] 3-sulfanylbutanoate (CID 87169403) is [2-hydroxy-3-[2-[2-[2-[2-hydroxy-3-(3-sulfanylbutanoyloxy)propoxy]phenyl]propan-2-yl]phenoxy]propyl] 3-sulfanylbutanoate.
What is the SMILES notation for [2-hydroxy-3-[2-[2-[2-[2-hydroxy-3-(3-sulfanylbutanoyloxy)propoxy]phenyl]propan-2-yl]phenoxy]propyl] 3-sulfanylbutanoate?
The canonical SMILES for [2-hydroxy-3-[2-[2-[2-[2-hydroxy-3-(3-sulfanylbutanoyloxy)propoxy]phenyl]propan-2-yl]phenoxy]propyl] 3-sulfanylbutanoate is CC(S)CC(=O)OCC(O)COc1ccccc1C(C)(C)c1ccccc1OCC(O)COC(=O)CC(C)S.
What is the InChIKey of [2-hydroxy-3-[2-[2-[2-[2-hydroxy-3-(3-sulfanylbutanoyloxy)propoxy]phenyl]propan-2-yl]phenoxy]propyl] 3-sulfanylbutanoate?
The InChIKey is WQPDZJVBLADAQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40O8S2/c1-19(38)13-27(32)36-17-21(30)15-34-25-11-7-5-9-23(25)29(3,4)24-10-6-8-12-26(24)35-16-22(31)18-37-28(33)14-20(2)39/h5-12,19-22,30-31,38-39H,13-18H2,1-4H3.
What are the key properties of [2-hydroxy-3-[2-[2-[2-[2-hydroxy-3-(3-sulfanylbutanoyloxy)propoxy]phenyl]propan-2-yl]phenoxy]propyl] 3-sulfanylbutanoate?
[2-hydroxy-3-[2-[2-[2-[2-hydroxy-3-(3-sulfanylbutanoyloxy)propoxy]phenyl]propan-2-yl]phenoxy]propyl] 3-sulfanylbutanoate has a molecular weight of 580.77 g/mol, XLogP of 4.00, 16 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-3-[2-[2-[2-[2-hydroxy-3-(3-sulfanylbutanoyloxy)propoxy]phenyl]propan-2-yl]phenoxy]propyl] 3-sulfanylbutanoate is sourced from PubChem (CID 87169403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).