2-[4-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-1-methyl-6-[(2S,3S,4R,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]cyclohexa-2,4-dien-1-yl]oxyethanol

C40H64O7S — CID 71057540

IUPAC2-[4-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-1-methyl-6-[(2S,3S,4R,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]cyclohexa-2,4-dien-1-yl]oxyethanol
SMILESCCCCOC[C@H]1O[C@@H](C2C=C(CC3Cc4ccccc4S3)C=CC2(C)OCCO)[C@H](OCCCC)[C@@H](OCCCC)[C@@H]1OCCCC
InChIInChI=1S/C40H64O7S/c1-6-10-21-42-29-34-37(43-22-11-7-2)39(45-24-13-9-4)38(44-23-12-8-3)36(47-34)33-27-30(18-19-40(33,5)46-25-20-41)26-32-28-31-16-14-15-17-35(31)48-32/h14-19,27,32-34,36-39,41H,6-13,20-26,28-29H2,1-5H3/t32?,33?,34-,36+,37-,38+,39+,40?/m1/s1
InChIKeyNBCYVFDVNPGMFY-RBDFTIBASA-N
MW689.01 g/mol
LogP8.11
Rot. Bonds23

About 2-[4-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-1-methyl-6-[(2S,3S,4R,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]cyclohexa-2,4-dien-1-yl]oxyethanol

2-[4-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-1-methyl-6-[(2S,3S,4R,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]cyclohexa-2,4-dien-1-yl]oxyethanol (PubChem CID 71057540) has the molecular formula C40H64O7S and a molecular weight of 689.01 g/mol. Its IUPAC name is 2-[4-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-1-methyl-6-[(2S,3S,4R,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]cyclohexa-2,4-dien-1-yl]oxyethanol.

Molecular Properties

Compound Name2-[4-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-1-methyl-6-[(2S,3S,4R,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]cyclohexa-2,4-dien-1-yl]oxyethanol
PubChem CID71057540
Molecular FormulaC40H64O7S
Molecular Weight689.01 g/mol
Exact Mass688.44
IUPAC Name2-[4-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-1-methyl-6-[(2S,3S,4R,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]cyclohexa-2,4-dien-1-yl]oxyethanol
SMILESCCCCOC[C@H]1O[C@@H](C2C=C(CC3Cc4ccccc4S3)C=CC2(C)OCCO)[C@H](OCCCC)[C@@H](OCCCC)[C@@H]1OCCCC
InChIInChI=1S/C40H64O7S/c1-6-10-21-42-29-34-37(43-22-11-7-2)39(45-24-13-9-4)38(44-23-12-8-3)36(47-34)33-27-30(18-19-40(33,5)46-25-20-41)26-32-28-31-16-14-15-17-35(31)48-32/h14-19,27,32-34,36-39,41H,6-13,20-26,28-29H2,1-5H3/t32?,33?,34-,36+,37-,38+,39+,40?/m1/s1
InChIKeyNBCYVFDVNPGMFY-RBDFTIBASA-N
XLogP8.11
TPSA75.61 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds23
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.01
LogP ≤ 58.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[4-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-1-methyl-6-[(2S,3S,4R,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]cyclohexa-2,4-dien-1-yl]oxyethanol with MolForge

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Related Compounds

(2R,3R,5S)-3,4,5-tributoxy-2-(butoxymethyl)-6-[5-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-2-(methylperoxymethyl)phenyl]oxane
CID 88944954
(3R,4R,5R,6R)-4-pentoxy-6-(pentoxymethyl)-5-phenylmethoxyoxane-2,3-diol
CID 121434721
(2R,3S,4S,5R,6R)-3,4,5-tributoxy-2-(butoxymethyl)-6-(fluoromethyl)oxane
CID 71157142
N-[2-[4-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-2-[(2S,4R)-2,3,4-tributoxy-5-(butoxymethyl)cyclohexyl]phenoxy]ethyl]acetamide
CID 71057539
2-(2,3-dihydro-1-benzothiophen-2-ylmethoxy)ethanamine
CID 79221930
(2S,3S,4R,5R)-5-(hexadecoxymethyl)-3,4-bis(phenylmethoxy)oxolane-2-carbaldehyde
CID 101388975
3,4-dibutoxy-5-(butoxymethyl)oxolan-2-ol
CID 77157010
(3R,4R,5R)-3,4-dibutoxy-5-(butoxymethyl)oxolan-2-ol
CID 66641660
N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)pentan-1-amine
CID 79213710
[(3R)-3-[2-[(2R,4R,5S)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]ethyl]oxiran-2-yl]methanol
CID 89321651
[(2R,4S,5R)-4,5-dibutoxy-6-(butoxymethyl)-2-hydroxyoxan-3-yl] benzoate
CID 162496053
3,4,5-tributoxy-2-(butoxymethyl)-6-ethylsulfanyloxane
CID 70658079

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-1-methyl-6-[(2S,3S,4R,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]cyclohexa-2,4-dien-1-yl]oxyethanol?
The IUPAC name of 2-[4-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-1-methyl-6-[(2S,3S,4R,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]cyclohexa-2,4-dien-1-yl]oxyethanol (CID 71057540) is 2-[4-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-1-methyl-6-[(2S,3S,4R,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]cyclohexa-2,4-dien-1-yl]oxyethanol.
What is the SMILES notation for 2-[4-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-1-methyl-6-[(2S,3S,4R,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]cyclohexa-2,4-dien-1-yl]oxyethanol?
The canonical SMILES for 2-[4-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-1-methyl-6-[(2S,3S,4R,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]cyclohexa-2,4-dien-1-yl]oxyethanol is CCCCOC[C@H]1O[C@@H](C2C=C(CC3Cc4ccccc4S3)C=CC2(C)OCCO)[C@H](OCCCC)[C@@H](OCCCC)[C@@H]1OCCCC.
What is the InChIKey of 2-[4-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-1-methyl-6-[(2S,3S,4R,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]cyclohexa-2,4-dien-1-yl]oxyethanol?
The InChIKey is NBCYVFDVNPGMFY-RBDFTIBASA-N. The full InChI is InChI=1S/C40H64O7S/c1-6-10-21-42-29-34-37(43-22-11-7-2)39(45-24-13-9-4)38(44-23-12-8-3)36(47-34)33-27-30(18-19-40(33,5)46-25-20-41)26-32-28-31-16-14-15-17-35(31)48-32/h14-19,27,32-34,36-39,41H,6-13,20-26,28-29H2,1-5H3/t32?,33?,34-,36+,37-,38+,39+,40?/m1/s1.
What are the key properties of 2-[4-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-1-methyl-6-[(2S,3S,4R,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]cyclohexa-2,4-dien-1-yl]oxyethanol?
2-[4-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-1-methyl-6-[(2S,3S,4R,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]cyclohexa-2,4-dien-1-yl]oxyethanol has a molecular weight of 689.01 g/mol, XLogP of 8.11, 23 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-1-methyl-6-[(2S,3S,4R,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]cyclohexa-2,4-dien-1-yl]oxyethanol is sourced from PubChem (CID 71057540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).