(3R,4S,5S,6R)-3,4,5-tributoxy-2-[2-butoxy-5-[hydroxy-(4-methoxyphenyl)methyl]-4-methylphenyl]-6-(butoxymethyl)thian-2-ol

C41H66O8S — CID 70908194

IUPAC(3R,4S,5S,6R)-3,4,5-tributoxy-2-[2-butoxy-5-[hydroxy-(4-methoxyphenyl)methyl]-4-methylphenyl]-6-(butoxymethyl)thian-2-ol
SMILESCCCCOC[C@H]1SC(O)(c2cc(C(O)c3ccc(OC)cc3)c(C)cc2OCCCC)[C@H](OCCCC)[C@@H](OCCCC)[C@@H]1OCCCC
InChIInChI=1S/C41H66O8S/c1-8-13-22-45-29-36-38(47-24-15-10-3)39(48-25-16-11-4)40(49-26-17-12-5)41(43,50-36)34-28-33(30(6)27-35(34)46-23-14-9-2)37(42)31-18-20-32(44-7)21-19-31/h18-21,27-28,36-40,42-43H,8-17,22-26,29H2,1-7H3/t36-,37?,38-,39+,40-,41?/m1/s1
InChIKeyAJGNQNJWCCAYOY-KOIXCMJRSA-N
MW719.04 g/mol
LogP8.90
Rot. Bonds25

About (3R,4S,5S,6R)-3,4,5-tributoxy-2-[2-butoxy-5-[hydroxy-(4-methoxyphenyl)methyl]-4-methylphenyl]-6-(butoxymethyl)thian-2-ol

(3R,4S,5S,6R)-3,4,5-tributoxy-2-[2-butoxy-5-[hydroxy-(4-methoxyphenyl)methyl]-4-methylphenyl]-6-(butoxymethyl)thian-2-ol (PubChem CID 70908194) has the molecular formula C41H66O8S and a molecular weight of 719.04 g/mol. Its IUPAC name is (3R,4S,5S,6R)-3,4,5-tributoxy-2-[2-butoxy-5-[hydroxy-(4-methoxyphenyl)methyl]-4-methylphenyl]-6-(butoxymethyl)thian-2-ol.

Molecular Properties

Compound Name(3R,4S,5S,6R)-3,4,5-tributoxy-2-[2-butoxy-5-[hydroxy-(4-methoxyphenyl)methyl]-4-methylphenyl]-6-(butoxymethyl)thian-2-ol
PubChem CID70908194
Molecular FormulaC41H66O8S
Molecular Weight719.04 g/mol
Exact Mass718.45
IUPAC Name(3R,4S,5S,6R)-3,4,5-tributoxy-2-[2-butoxy-5-[hydroxy-(4-methoxyphenyl)methyl]-4-methylphenyl]-6-(butoxymethyl)thian-2-ol
SMILESCCCCOC[C@H]1SC(O)(c2cc(C(O)c3ccc(OC)cc3)c(C)cc2OCCCC)[C@H](OCCCC)[C@@H](OCCCC)[C@@H]1OCCCC
InChIInChI=1S/C41H66O8S/c1-8-13-22-45-29-36-38(47-24-15-10-3)39(48-25-16-11-4)40(49-26-17-12-5)41(43,50-36)34-28-33(30(6)27-35(34)46-23-14-9-2)37(42)31-18-20-32(44-7)21-19-31/h18-21,27-28,36-40,42-43H,8-17,22-26,29H2,1-7H3/t36-,37?,38-,39+,40-,41?/m1/s1
InChIKeyAJGNQNJWCCAYOY-KOIXCMJRSA-N
XLogP8.90
TPSA95.84 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds25
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.04
LogP ≤ 58.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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 (3R,4S,5S,6R)-3,4,5-tributoxy-2-[2-butoxy-5-[hydroxy-(4-methoxyphenyl)methyl]-4-methylphenyl]-6-(butoxymethyl)thian-2-ol?
The IUPAC name of (3R,4S,5S,6R)-3,4,5-tributoxy-2-[2-butoxy-5-[hydroxy-(4-methoxyphenyl)methyl]-4-methylphenyl]-6-(butoxymethyl)thian-2-ol (CID 70908194) is (3R,4S,5S,6R)-3,4,5-tributoxy-2-[2-butoxy-5-[hydroxy-(4-methoxyphenyl)methyl]-4-methylphenyl]-6-(butoxymethyl)thian-2-ol.
What is the SMILES notation for (3R,4S,5S,6R)-3,4,5-tributoxy-2-[2-butoxy-5-[hydroxy-(4-methoxyphenyl)methyl]-4-methylphenyl]-6-(butoxymethyl)thian-2-ol?
The canonical SMILES for (3R,4S,5S,6R)-3,4,5-tributoxy-2-[2-butoxy-5-[hydroxy-(4-methoxyphenyl)methyl]-4-methylphenyl]-6-(butoxymethyl)thian-2-ol is CCCCOC[C@H]1SC(O)(c2cc(C(O)c3ccc(OC)cc3)c(C)cc2OCCCC)[C@H](OCCCC)[C@@H](OCCCC)[C@@H]1OCCCC.
What is the InChIKey of (3R,4S,5S,6R)-3,4,5-tributoxy-2-[2-butoxy-5-[hydroxy-(4-methoxyphenyl)methyl]-4-methylphenyl]-6-(butoxymethyl)thian-2-ol?
The InChIKey is AJGNQNJWCCAYOY-KOIXCMJRSA-N. The full InChI is InChI=1S/C41H66O8S/c1-8-13-22-45-29-36-38(47-24-15-10-3)39(48-25-16-11-4)40(49-26-17-12-5)41(43,50-36)34-28-33(30(6)27-35(34)46-23-14-9-2)37(42)31-18-20-32(44-7)21-19-31/h18-21,27-28,36-40,42-43H,8-17,22-26,29H2,1-7H3/t36-,37?,38-,39+,40-,41?/m1/s1.
What are the key properties of (3R,4S,5S,6R)-3,4,5-tributoxy-2-[2-butoxy-5-[hydroxy-(4-methoxyphenyl)methyl]-4-methylphenyl]-6-(butoxymethyl)thian-2-ol?
(3R,4S,5S,6R)-3,4,5-tributoxy-2-[2-butoxy-5-[hydroxy-(4-methoxyphenyl)methyl]-4-methylphenyl]-6-(butoxymethyl)thian-2-ol has a molecular weight of 719.04 g/mol, XLogP of 8.90, 25 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5S,6R)-3,4,5-tributoxy-2-[2-butoxy-5-[hydroxy-(4-methoxyphenyl)methyl]-4-methylphenyl]-6-(butoxymethyl)thian-2-ol is sourced from PubChem (CID 70908194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).