(4R,5R)-3,3-dibutyl-8-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepin-4-ol

C25H34O4S — CID 11582797

IUPAC(4R,5R)-3,3-dibutyl-8-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepin-4-ol
SMILESCCCCC1(CCCC)CS(=O)(=O)c2cc(OC)ccc2[C@@H](c2ccccc2)[C@H]1O
InChIInChI=1S/C25H34O4S/c1-4-6-15-25(16-7-5-2)18-30(27,28)22-17-20(29-3)13-14-21(22)23(24(25)26)19-11-9-8-10-12-19/h8-14,17,23-24,26H,4-7,15-16,18H2,1-3H3/t23-,24-/m1/s1
InChIKeyIONOEORPFWSGHD-DNQXCXABSA-N
MW430.61 g/mol
LogP5.34
Rot. Bonds8

About (4R,5R)-3,3-dibutyl-8-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepin-4-ol

(4R,5R)-3,3-dibutyl-8-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepin-4-ol (PubChem CID 11582797) has the molecular formula C25H34O4S and a molecular weight of 430.61 g/mol. Its IUPAC name is (4R,5R)-3,3-dibutyl-8-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepin-4-ol.

Molecular Properties

Compound Name(4R,5R)-3,3-dibutyl-8-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepin-4-ol
PubChem CID11582797
Molecular FormulaC25H34O4S
Molecular Weight430.61 g/mol
Exact Mass430.22
IUPAC Name(4R,5R)-3,3-dibutyl-8-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepin-4-ol
SMILESCCCCC1(CCCC)CS(=O)(=O)c2cc(OC)ccc2[C@@H](c2ccccc2)[C@H]1O
InChIInChI=1S/C25H34O4S/c1-4-6-15-25(16-7-5-2)18-30(27,28)22-17-20(29-3)13-14-21(22)23(24(25)26)19-11-9-8-10-12-19/h8-14,17,23-24,26H,4-7,15-16,18H2,1-3H3/t23-,24-/m1/s1
InChIKeyIONOEORPFWSGHD-DNQXCXABSA-N
XLogP5.34
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.61
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4R,5R)-3,3-dibutyl-8-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepin-4-ol?
The IUPAC name of (4R,5R)-3,3-dibutyl-8-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepin-4-ol (CID 11582797) is (4R,5R)-3,3-dibutyl-8-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepin-4-ol.
What is the SMILES notation for (4R,5R)-3,3-dibutyl-8-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepin-4-ol?
The canonical SMILES for (4R,5R)-3,3-dibutyl-8-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepin-4-ol is CCCCC1(CCCC)CS(=O)(=O)c2cc(OC)ccc2[C@@H](c2ccccc2)[C@H]1O.
What is the InChIKey of (4R,5R)-3,3-dibutyl-8-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepin-4-ol?
The InChIKey is IONOEORPFWSGHD-DNQXCXABSA-N. The full InChI is InChI=1S/C25H34O4S/c1-4-6-15-25(16-7-5-2)18-30(27,28)22-17-20(29-3)13-14-21(22)23(24(25)26)19-11-9-8-10-12-19/h8-14,17,23-24,26H,4-7,15-16,18H2,1-3H3/t23-,24-/m1/s1.
What are the key properties of (4R,5R)-3,3-dibutyl-8-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepin-4-ol?
(4R,5R)-3,3-dibutyl-8-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepin-4-ol has a molecular weight of 430.61 g/mol, XLogP of 5.34, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-3,3-dibutyl-8-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepin-4-ol is sourced from PubChem (CID 11582797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).