(3R,5R,6R)-3,4,5-tributoxy-2-(butoxymethyl)-6-[(3R)-3-[(4-methoxyphenyl)methyl]-2,3-dihydrothiophen-5-yl]oxane

C34H56O6S — CID 71057677

IUPAC(3R,5R,6R)-3,4,5-tributoxy-2-(butoxymethyl)-6-[(3R)-3-[(4-methoxyphenyl)methyl]-2,3-dihydrothiophen-5-yl]oxane
SMILESCCCCOCC1O[C@@H](C2=C[C@@H](Cc3ccc(OC)cc3)CS2)C(OCCCC)C(OCCCC)[C@@H]1OCCCC
InChIInChI=1S/C34H56O6S/c1-6-10-18-36-24-29-31(37-19-11-7-2)33(38-20-12-8-3)34(39-21-13-9-4)32(40-29)30-23-27(25-41-30)22-26-14-16-28(35-5)17-15-26/h14-17,23,27,29,31-34H,6-13,18-22,24-25H2,1-5H3/t27-,29?,31-,32+,33?,34?/m1/s1
InChIKeyZAYHOZOLUHVVHK-UAOMHLJFSA-N
MW592.88 g/mol
LogP7.62
Rot. Bonds21

About (3R,5R,6R)-3,4,5-tributoxy-2-(butoxymethyl)-6-[(3R)-3-[(4-methoxyphenyl)methyl]-2,3-dihydrothiophen-5-yl]oxane

(3R,5R,6R)-3,4,5-tributoxy-2-(butoxymethyl)-6-[(3R)-3-[(4-methoxyphenyl)methyl]-2,3-dihydrothiophen-5-yl]oxane (PubChem CID 71057677) has the molecular formula C34H56O6S and a molecular weight of 592.88 g/mol. Its IUPAC name is (3R,5R,6R)-3,4,5-tributoxy-2-(butoxymethyl)-6-[(3R)-3-[(4-methoxyphenyl)methyl]-2,3-dihydrothiophen-5-yl]oxane.

Molecular Properties

Compound Name(3R,5R,6R)-3,4,5-tributoxy-2-(butoxymethyl)-6-[(3R)-3-[(4-methoxyphenyl)methyl]-2,3-dihydrothiophen-5-yl]oxane
PubChem CID71057677
Molecular FormulaC34H56O6S
Molecular Weight592.88 g/mol
Exact Mass592.38
IUPAC Name(3R,5R,6R)-3,4,5-tributoxy-2-(butoxymethyl)-6-[(3R)-3-[(4-methoxyphenyl)methyl]-2,3-dihydrothiophen-5-yl]oxane
SMILESCCCCOCC1O[C@@H](C2=C[C@@H](Cc3ccc(OC)cc3)CS2)C(OCCCC)C(OCCCC)[C@@H]1OCCCC
InChIInChI=1S/C34H56O6S/c1-6-10-18-36-24-29-31(37-19-11-7-2)33(38-20-12-8-3)34(39-21-13-9-4)32(40-29)30-23-27(25-41-30)22-26-14-16-28(35-5)17-15-26/h14-17,23,27,29,31-34H,6-13,18-22,24-25H2,1-5H3/t27-,29?,31-,32+,33?,34?/m1/s1
InChIKeyZAYHOZOLUHVVHK-UAOMHLJFSA-N
XLogP7.62
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds21
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.88
LogP ≤ 57.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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,5R,6R)-3,4,5-tributoxy-2-(butoxymethyl)-6-[(3R)-3-[(4-methoxyphenyl)methyl]-2,3-dihydrothiophen-5-yl]oxane?
The IUPAC name of (3R,5R,6R)-3,4,5-tributoxy-2-(butoxymethyl)-6-[(3R)-3-[(4-methoxyphenyl)methyl]-2,3-dihydrothiophen-5-yl]oxane (CID 71057677) is (3R,5R,6R)-3,4,5-tributoxy-2-(butoxymethyl)-6-[(3R)-3-[(4-methoxyphenyl)methyl]-2,3-dihydrothiophen-5-yl]oxane.
What is the SMILES notation for (3R,5R,6R)-3,4,5-tributoxy-2-(butoxymethyl)-6-[(3R)-3-[(4-methoxyphenyl)methyl]-2,3-dihydrothiophen-5-yl]oxane?
The canonical SMILES for (3R,5R,6R)-3,4,5-tributoxy-2-(butoxymethyl)-6-[(3R)-3-[(4-methoxyphenyl)methyl]-2,3-dihydrothiophen-5-yl]oxane is CCCCOCC1O[C@@H](C2=C[C@@H](Cc3ccc(OC)cc3)CS2)C(OCCCC)C(OCCCC)[C@@H]1OCCCC.
What is the InChIKey of (3R,5R,6R)-3,4,5-tributoxy-2-(butoxymethyl)-6-[(3R)-3-[(4-methoxyphenyl)methyl]-2,3-dihydrothiophen-5-yl]oxane?
The InChIKey is ZAYHOZOLUHVVHK-UAOMHLJFSA-N. The full InChI is InChI=1S/C34H56O6S/c1-6-10-18-36-24-29-31(37-19-11-7-2)33(38-20-12-8-3)34(39-21-13-9-4)32(40-29)30-23-27(25-41-30)22-26-14-16-28(35-5)17-15-26/h14-17,23,27,29,31-34H,6-13,18-22,24-25H2,1-5H3/t27-,29?,31-,32+,33?,34?/m1/s1.
What are the key properties of (3R,5R,6R)-3,4,5-tributoxy-2-(butoxymethyl)-6-[(3R)-3-[(4-methoxyphenyl)methyl]-2,3-dihydrothiophen-5-yl]oxane?
(3R,5R,6R)-3,4,5-tributoxy-2-(butoxymethyl)-6-[(3R)-3-[(4-methoxyphenyl)methyl]-2,3-dihydrothiophen-5-yl]oxane has a molecular weight of 592.88 g/mol, XLogP of 7.62, 21 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R,6R)-3,4,5-tributoxy-2-(butoxymethyl)-6-[(3R)-3-[(4-methoxyphenyl)methyl]-2,3-dihydrothiophen-5-yl]oxane is sourced from PubChem (CID 71057677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).