[(2R,3R,5S)-3,4,5-tributoxy-6-[5-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-4-fluorocyclohexa-1,3-dien-1-yl]oxan-2-yl]methanol

C33H49FO5S — CID 71057781

IUPAC[(2R,3R,5S)-3,4,5-tributoxy-6-[5-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-4-fluorocyclohexa-1,3-dien-1-yl]oxan-2-yl]methanol
SMILESCCCCOC1[C@@H](OCCCC)C(C2=CC=C(F)C(CC3Cc4ccccc4S3)C2)O[C@H](CO)[C@H]1OCCCC
InChIInChI=1S/C33H49FO5S/c1-4-7-16-36-31-28(22-35)39-30(32(37-17-8-5-2)33(31)38-18-9-6-3)24-14-15-27(34)25(19-24)21-26-20-23-12-10-11-13-29(23)40-26/h10-15,25-26,28,30-33,35H,4-9,16-22H2,1-3H3/t25?,26?,28-,30?,31-,32+,33?/m1/s1
InChIKeyCDIYEDWUNWZTTB-GSFVGSLLSA-N
MW576.82 g/mol
LogP7.21
Rot. Bonds16

About [(2R,3R,5S)-3,4,5-tributoxy-6-[5-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-4-fluorocyclohexa-1,3-dien-1-yl]oxan-2-yl]methanol

[(2R,3R,5S)-3,4,5-tributoxy-6-[5-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-4-fluorocyclohexa-1,3-dien-1-yl]oxan-2-yl]methanol (PubChem CID 71057781) has the molecular formula C33H49FO5S and a molecular weight of 576.82 g/mol. Its IUPAC name is [(2R,3R,5S)-3,4,5-tributoxy-6-[5-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-4-fluorocyclohexa-1,3-dien-1-yl]oxan-2-yl]methanol.

Molecular Properties

Compound Name[(2R,3R,5S)-3,4,5-tributoxy-6-[5-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-4-fluorocyclohexa-1,3-dien-1-yl]oxan-2-yl]methanol
PubChem CID71057781
Molecular FormulaC33H49FO5S
Molecular Weight576.82 g/mol
Exact Mass576.33
IUPAC Name[(2R,3R,5S)-3,4,5-tributoxy-6-[5-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-4-fluorocyclohexa-1,3-dien-1-yl]oxan-2-yl]methanol
SMILESCCCCOC1[C@@H](OCCCC)C(C2=CC=C(F)C(CC3Cc4ccccc4S3)C2)O[C@H](CO)[C@H]1OCCCC
InChIInChI=1S/C33H49FO5S/c1-4-7-16-36-31-28(22-35)39-30(32(37-17-8-5-2)33(31)38-18-9-6-3)24-14-15-27(34)25(19-24)21-26-20-23-12-10-11-13-29(23)40-26/h10-15,25-26,28,30-33,35H,4-9,16-22H2,1-3H3/t25?,26?,28-,30?,31-,32+,33?/m1/s1
InChIKeyCDIYEDWUNWZTTB-GSFVGSLLSA-N
XLogP7.21
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.82
LogP ≤ 57.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,5S)-3,4,5-tributoxy-6-[5-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-4-fluorocyclohexa-1,3-dien-1-yl]oxan-2-yl]methanol?
The IUPAC name of [(2R,3R,5S)-3,4,5-tributoxy-6-[5-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-4-fluorocyclohexa-1,3-dien-1-yl]oxan-2-yl]methanol (CID 71057781) is [(2R,3R,5S)-3,4,5-tributoxy-6-[5-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-4-fluorocyclohexa-1,3-dien-1-yl]oxan-2-yl]methanol.
What is the SMILES notation for [(2R,3R,5S)-3,4,5-tributoxy-6-[5-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-4-fluorocyclohexa-1,3-dien-1-yl]oxan-2-yl]methanol?
The canonical SMILES for [(2R,3R,5S)-3,4,5-tributoxy-6-[5-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-4-fluorocyclohexa-1,3-dien-1-yl]oxan-2-yl]methanol is CCCCOC1[C@@H](OCCCC)C(C2=CC=C(F)C(CC3Cc4ccccc4S3)C2)O[C@H](CO)[C@H]1OCCCC.
What is the InChIKey of [(2R,3R,5S)-3,4,5-tributoxy-6-[5-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-4-fluorocyclohexa-1,3-dien-1-yl]oxan-2-yl]methanol?
The InChIKey is CDIYEDWUNWZTTB-GSFVGSLLSA-N. The full InChI is InChI=1S/C33H49FO5S/c1-4-7-16-36-31-28(22-35)39-30(32(37-17-8-5-2)33(31)38-18-9-6-3)24-14-15-27(34)25(19-24)21-26-20-23-12-10-11-13-29(23)40-26/h10-15,25-26,28,30-33,35H,4-9,16-22H2,1-3H3/t25?,26?,28-,30?,31-,32+,33?/m1/s1.
What are the key properties of [(2R,3R,5S)-3,4,5-tributoxy-6-[5-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-4-fluorocyclohexa-1,3-dien-1-yl]oxan-2-yl]methanol?
[(2R,3R,5S)-3,4,5-tributoxy-6-[5-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-4-fluorocyclohexa-1,3-dien-1-yl]oxan-2-yl]methanol has a molecular weight of 576.82 g/mol, XLogP of 7.21, 16 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,5S)-3,4,5-tributoxy-6-[5-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-4-fluorocyclohexa-1,3-dien-1-yl]oxan-2-yl]methanol is sourced from PubChem (CID 71057781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).