(4R,5S,6R)-2-[5-(1-benzothiophen-2-ylmethyl)-2-butoxy-3-methoxy-4-methylphenyl]-4,5-dibutoxy-6-(butoxymethyl)oxan-2-ol

C39H58O7S — CID 89049910

IUPAC(4R,5S,6R)-2-[5-(1-benzothiophen-2-ylmethyl)-2-butoxy-3-methoxy-4-methylphenyl]-4,5-dibutoxy-6-(butoxymethyl)oxan-2-ol
SMILESCCCCOC[C@H]1OC(O)(c2cc(Cc3cc4ccccc4s3)c(C)c(OC)c2OCCCC)C[C@@H](OCCCC)[C@@H]1OCCCC
InChIInChI=1S/C39H58O7S/c1-7-11-19-42-27-34-38(45-22-14-10-4)33(43-20-12-8-2)26-39(40,46-34)32-25-30(24-31-23-29-17-15-16-18-35(29)47-31)28(5)36(41-6)37(32)44-21-13-9-3/h15-18,23,25,33-34,38,40H,7-14,19-22,24,26-27H2,1-6H3/t33-,34-,38+,39?/m1/s1
InChIKeyNRDUPBSSDJQDBC-VSJCJUDYSA-N
MW670.95 g/mol
LogP9.11
Rot. Bonds21

About (4R,5S,6R)-2-[5-(1-benzothiophen-2-ylmethyl)-2-butoxy-3-methoxy-4-methylphenyl]-4,5-dibutoxy-6-(butoxymethyl)oxan-2-ol

(4R,5S,6R)-2-[5-(1-benzothiophen-2-ylmethyl)-2-butoxy-3-methoxy-4-methylphenyl]-4,5-dibutoxy-6-(butoxymethyl)oxan-2-ol (PubChem CID 89049910) has the molecular formula C39H58O7S and a molecular weight of 670.95 g/mol. Its IUPAC name is (4R,5S,6R)-2-[5-(1-benzothiophen-2-ylmethyl)-2-butoxy-3-methoxy-4-methylphenyl]-4,5-dibutoxy-6-(butoxymethyl)oxan-2-ol.

Molecular Properties

Compound Name(4R,5S,6R)-2-[5-(1-benzothiophen-2-ylmethyl)-2-butoxy-3-methoxy-4-methylphenyl]-4,5-dibutoxy-6-(butoxymethyl)oxan-2-ol
PubChem CID89049910
Molecular FormulaC39H58O7S
Molecular Weight670.95 g/mol
Exact Mass670.39
IUPAC Name(4R,5S,6R)-2-[5-(1-benzothiophen-2-ylmethyl)-2-butoxy-3-methoxy-4-methylphenyl]-4,5-dibutoxy-6-(butoxymethyl)oxan-2-ol
SMILESCCCCOC[C@H]1OC(O)(c2cc(Cc3cc4ccccc4s3)c(C)c(OC)c2OCCCC)C[C@@H](OCCCC)[C@@H]1OCCCC
InChIInChI=1S/C39H58O7S/c1-7-11-19-42-27-34-38(45-22-14-10-4)33(43-20-12-8-2)26-39(40,46-34)32-25-30(24-31-23-29-17-15-16-18-35(29)47-31)28(5)36(41-6)37(32)44-21-13-9-3/h15-18,23,25,33-34,38,40H,7-14,19-22,24,26-27H2,1-6H3/t33-,34-,38+,39?/m1/s1
InChIKeyNRDUPBSSDJQDBC-VSJCJUDYSA-N
XLogP9.11
TPSA75.61 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds21
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.95
LogP ≤ 59.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (4R,5S,6R)-2-[5-(1-benzothiophen-2-ylmethyl)-2-butoxy-3-methoxy-4-methylphenyl]-4,5-dibutoxy-6-(butoxymethyl)oxan-2-ol with MolForge

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Related Compounds

(2S,3R,4S,6S)-2-[5-(1-benzothiophen-2-ylmethyl)-2-butoxy-4-methylphenyl]-3,4-dibutoxy-6-(butoxymethyl)oxane
CID 90396819
4-(1-benzothiophen-2-ylmethyl)-5-chloro-2-[(2S,3S,4R,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]phenol
CID 71199727
2-[3-(1-benzothiophen-2-ylmethyl)-4-fluorophenyl]-3,4,5-tributoxy-6-(butoxymethyl)oxane
CID 67962061
(2S,3S,5R,6R)-2-[5-(1-benzothiophen-2-ylmethyl)-2-(2-methylperoxyethoxy)phenyl]-3,4,5-tributoxy-6-(butoxymethyl)oxane
CID 89233862
2-[4-(1-benzothiophen-2-ylmethyl)-2-[(2S,3S,4R,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]phenoxy]acetic acid
CID 71199724
2-[(3-bromo-4-butoxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]-1-benzothiophene
CID 70870426
4-(1-benzothiophen-2-ylmethyl)-2-fluoro-3-methoxyphenol
CID 141409416
2-[[5-bromo-4-butoxy-2-(trifluoromethyl)phenyl]methyl]-1-benzothiophene
CID 90396831
(4S,5R)-2-methoxy-4-pentoxy-5-(pentoxymethyl)oxolan-2-ol
CID 87604924
2-butyl-1-benzothiophene
CID 70061043
(2S,3R,4S,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)-2-(1-phenylethenyl)oxan-2-ol
CID 89431555
(2S,3R,4S,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)-2-[(Z)-1-phenylprop-1-enyl]oxan-2-ol
CID 89431381

Frequently Asked Questions

What is the IUPAC name of (4R,5S,6R)-2-[5-(1-benzothiophen-2-ylmethyl)-2-butoxy-3-methoxy-4-methylphenyl]-4,5-dibutoxy-6-(butoxymethyl)oxan-2-ol?
The IUPAC name of (4R,5S,6R)-2-[5-(1-benzothiophen-2-ylmethyl)-2-butoxy-3-methoxy-4-methylphenyl]-4,5-dibutoxy-6-(butoxymethyl)oxan-2-ol (CID 89049910) is (4R,5S,6R)-2-[5-(1-benzothiophen-2-ylmethyl)-2-butoxy-3-methoxy-4-methylphenyl]-4,5-dibutoxy-6-(butoxymethyl)oxan-2-ol.
What is the SMILES notation for (4R,5S,6R)-2-[5-(1-benzothiophen-2-ylmethyl)-2-butoxy-3-methoxy-4-methylphenyl]-4,5-dibutoxy-6-(butoxymethyl)oxan-2-ol?
The canonical SMILES for (4R,5S,6R)-2-[5-(1-benzothiophen-2-ylmethyl)-2-butoxy-3-methoxy-4-methylphenyl]-4,5-dibutoxy-6-(butoxymethyl)oxan-2-ol is CCCCOC[C@H]1OC(O)(c2cc(Cc3cc4ccccc4s3)c(C)c(OC)c2OCCCC)C[C@@H](OCCCC)[C@@H]1OCCCC.
What is the InChIKey of (4R,5S,6R)-2-[5-(1-benzothiophen-2-ylmethyl)-2-butoxy-3-methoxy-4-methylphenyl]-4,5-dibutoxy-6-(butoxymethyl)oxan-2-ol?
The InChIKey is NRDUPBSSDJQDBC-VSJCJUDYSA-N. The full InChI is InChI=1S/C39H58O7S/c1-7-11-19-42-27-34-38(45-22-14-10-4)33(43-20-12-8-2)26-39(40,46-34)32-25-30(24-31-23-29-17-15-16-18-35(29)47-31)28(5)36(41-6)37(32)44-21-13-9-3/h15-18,23,25,33-34,38,40H,7-14,19-22,24,26-27H2,1-6H3/t33-,34-,38+,39?/m1/s1.
What are the key properties of (4R,5S,6R)-2-[5-(1-benzothiophen-2-ylmethyl)-2-butoxy-3-methoxy-4-methylphenyl]-4,5-dibutoxy-6-(butoxymethyl)oxan-2-ol?
(4R,5S,6R)-2-[5-(1-benzothiophen-2-ylmethyl)-2-butoxy-3-methoxy-4-methylphenyl]-4,5-dibutoxy-6-(butoxymethyl)oxan-2-ol has a molecular weight of 670.95 g/mol, XLogP of 9.11, 21 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S,6R)-2-[5-(1-benzothiophen-2-ylmethyl)-2-butoxy-3-methoxy-4-methylphenyl]-4,5-dibutoxy-6-(butoxymethyl)oxan-2-ol is sourced from PubChem (CID 89049910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).