(4S,5R)-5-cyclohexa-2,4-dien-1-yl-1,1-dioxospiro[4,5-dihydro-2H-1λ6-benzothiepine-3,1'-cyclohexane]-4-ol

C21H26O3S — CID 163474423

IUPAC(4S,5R)-5-cyclohexa-2,4-dien-1-yl-1,1-dioxospiro[4,5-dihydro-2H-1λ6-benzothiepine-3,1'-cyclohexane]-4-ol
SMILESO=S1(=O)CC2(CCCCC2)[C@@H](O)[C@H](C2C=CC=CC2)c2ccccc21
InChIInChI=1S/C21H26O3S/c22-20-19(16-9-3-1-4-10-16)17-11-5-6-12-18(17)25(23,24)15-21(20)13-7-2-8-14-21/h1,3-6,9,11-12,16,19-20,22H,2,7-8,10,13-15H2/t16?,19-,20+/m1/s1
InChIKeyBZGFZEHYTJWOKR-OHAXFNJZSA-N
MW358.50 g/mol
LogP4.00
Rot. Bonds1

About (4S,5R)-5-cyclohexa-2,4-dien-1-yl-1,1-dioxospiro[4,5-dihydro-2H-1λ6-benzothiepine-3,1'-cyclohexane]-4-ol

(4S,5R)-5-cyclohexa-2,4-dien-1-yl-1,1-dioxospiro[4,5-dihydro-2H-1λ6-benzothiepine-3,1'-cyclohexane]-4-ol (PubChem CID 163474423) has the molecular formula C21H26O3S and a molecular weight of 358.50 g/mol. Its IUPAC name is (4S,5R)-5-cyclohexa-2,4-dien-1-yl-1,1-dioxospiro[4,5-dihydro-2H-1λ6-benzothiepine-3,1'-cyclohexane]-4-ol.

Molecular Properties

Compound Name(4S,5R)-5-cyclohexa-2,4-dien-1-yl-1,1-dioxospiro[4,5-dihydro-2H-1λ6-benzothiepine-3,1'-cyclohexane]-4-ol
PubChem CID163474423
Molecular FormulaC21H26O3S
Molecular Weight358.50 g/mol
Exact Mass358.16
IUPAC Name(4S,5R)-5-cyclohexa-2,4-dien-1-yl-1,1-dioxospiro[4,5-dihydro-2H-1λ6-benzothiepine-3,1'-cyclohexane]-4-ol
SMILESO=S1(=O)CC2(CCCCC2)[C@@H](O)[C@H](C2C=CC=CC2)c2ccccc21
InChIInChI=1S/C21H26O3S/c22-20-19(16-9-3-1-4-10-16)17-11-5-6-12-18(17)25(23,24)15-21(20)13-7-2-8-14-21/h1,3-6,9,11-12,16,19-20,22H,2,7-8,10,13-15H2/t16?,19-,20+/m1/s1
InChIKeyBZGFZEHYTJWOKR-OHAXFNJZSA-N
XLogP4.00
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.50
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (4S,5R)-5-cyclohexa-2,4-dien-1-yl-1,1-dioxospiro[4,5-dihydro-2H-1λ6-benzothiepine-3,1'-cyclohexane]-4-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,5R)-5-cyclohexa-2,4-dien-1-yl-1,1-dioxospiro[4,5-dihydro-2H-1λ6-benzothiepine-3,1'-cyclohexane]-4-ol?
The IUPAC name of (4S,5R)-5-cyclohexa-2,4-dien-1-yl-1,1-dioxospiro[4,5-dihydro-2H-1λ6-benzothiepine-3,1'-cyclohexane]-4-ol (CID 163474423) is (4S,5R)-5-cyclohexa-2,4-dien-1-yl-1,1-dioxospiro[4,5-dihydro-2H-1λ6-benzothiepine-3,1'-cyclohexane]-4-ol.
What is the SMILES notation for (4S,5R)-5-cyclohexa-2,4-dien-1-yl-1,1-dioxospiro[4,5-dihydro-2H-1λ6-benzothiepine-3,1'-cyclohexane]-4-ol?
The canonical SMILES for (4S,5R)-5-cyclohexa-2,4-dien-1-yl-1,1-dioxospiro[4,5-dihydro-2H-1λ6-benzothiepine-3,1'-cyclohexane]-4-ol is O=S1(=O)CC2(CCCCC2)[C@@H](O)[C@H](C2C=CC=CC2)c2ccccc21.
What is the InChIKey of (4S,5R)-5-cyclohexa-2,4-dien-1-yl-1,1-dioxospiro[4,5-dihydro-2H-1λ6-benzothiepine-3,1'-cyclohexane]-4-ol?
The InChIKey is BZGFZEHYTJWOKR-OHAXFNJZSA-N. The full InChI is InChI=1S/C21H26O3S/c22-20-19(16-9-3-1-4-10-16)17-11-5-6-12-18(17)25(23,24)15-21(20)13-7-2-8-14-21/h1,3-6,9,11-12,16,19-20,22H,2,7-8,10,13-15H2/t16?,19-,20+/m1/s1.
What are the key properties of (4S,5R)-5-cyclohexa-2,4-dien-1-yl-1,1-dioxospiro[4,5-dihydro-2H-1λ6-benzothiepine-3,1'-cyclohexane]-4-ol?
(4S,5R)-5-cyclohexa-2,4-dien-1-yl-1,1-dioxospiro[4,5-dihydro-2H-1λ6-benzothiepine-3,1'-cyclohexane]-4-ol has a molecular weight of 358.50 g/mol, XLogP of 4.00, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-5-cyclohexa-2,4-dien-1-yl-1,1-dioxospiro[4,5-dihydro-2H-1λ6-benzothiepine-3,1'-cyclohexane]-4-ol is sourced from PubChem (CID 163474423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).