9-hydroxy-4-oxa-6-thiahexacyclo[9.6.6.02,10.03,7.012,17.018,23]tricosa-2(10),3(7),8,12,14,16,18,20,22-nonaen-5-one

C21H12O3S — CID 43845235

IUPAC9-hydroxy-4-oxa-6-thiahexacyclo[9.6.6.02,10.03,7.012,17.018,23]tricosa-2(10),3(7),8,12,14,16,18,20,22-nonaen-5-one
SMILESO=c1oc2c3c(c(O)cc2s1)C1c2ccccc2C3c2ccccc21
InChIInChI=1S/C21H12O3S/c22-14-9-15-20(24-21(23)25-15)19-17-12-7-3-1-5-10(12)16(18(14)19)11-6-2-4-8-13(11)17/h1-9,16-17,22H
InChIKeyYBOZDYLMUPAMKQ-UHFFFAOYSA-N
MW344.39 g/mol
LogP4.55
Rot. Bonds

About 9-hydroxy-4-oxa-6-thiahexacyclo[9.6.6.02,10.03,7.012,17.018,23]tricosa-2(10),3(7),8,12,14,16,18,20,22-nonaen-5-one

9-hydroxy-4-oxa-6-thiahexacyclo[9.6.6.02,10.03,7.012,17.018,23]tricosa-2(10),3(7),8,12,14,16,18,20,22-nonaen-5-one (PubChem CID 43845235) has the molecular formula C21H12O3S and a molecular weight of 344.39 g/mol. Its IUPAC name is 9-hydroxy-4-oxa-6-thiahexacyclo[9.6.6.02,10.03,7.012,17.018,23]tricosa-2(10),3(7),8,12,14,16,18,20,22-nonaen-5-one.

Molecular Properties

Compound Name9-hydroxy-4-oxa-6-thiahexacyclo[9.6.6.02,10.03,7.012,17.018,23]tricosa-2(10),3(7),8,12,14,16,18,20,22-nonaen-5-one
PubChem CID43845235
Molecular FormulaC21H12O3S
Molecular Weight344.39 g/mol
Exact Mass344.05
IUPAC Name9-hydroxy-4-oxa-6-thiahexacyclo[9.6.6.02,10.03,7.012,17.018,23]tricosa-2(10),3(7),8,12,14,16,18,20,22-nonaen-5-one
SMILESO=c1oc2c3c(c(O)cc2s1)C1c2ccccc2C3c2ccccc21
InChIInChI=1S/C21H12O3S/c22-14-9-15-20(24-21(23)25-15)19-17-12-7-3-1-5-10(12)16(18(14)19)11-6-2-4-8-13(11)17/h1-9,16-17,22H
InChIKeyYBOZDYLMUPAMKQ-UHFFFAOYSA-N
XLogP4.55
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.39
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_carbonate_A(15)', 'substructure': 'N/A'}

Analyze 9-hydroxy-4-oxa-6-thiahexacyclo[9.6.6.02,10.03,7.012,17.018,23]tricosa-2(10),3(7),8,12,14,16,18,20,22-nonaen-5-one with MolForge

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Related Compounds

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CID 3655599
7-(3-Fluorophenyl)-5-hydroxy-1,3-benzoxathiol-2-one
CID 2147677
5-Hydroxy-7-[3-(trifluoromethyl)phenyl]-1,3-benzoxathiol-2-one
CID 672101
5-Hydroxy-7-(4-methoxyphenyl)-1,3-benzoxathiol-2-one
CID 707769
5-hydroxy-7-(4-methylphenyl)-2H-1,3-benzoxathiol-2-one
CID 727743
5-Hydroxy-7-(3-methylphenyl)-1,3-benzoxathiol-2-one
CID 741692
7-(4-fluorophenyl)-5-hydroxy-2H-1,3-benzoxathiol-2-one
CID 693040
7-(4-Ethylphenyl)-5-hydroxy-1,3-benzoxathiol-2-one
CID 4227267
5-Hydroxy-7-phenyl-1,3-benzoxathiol-2-one
CID 2882421
5-Hydroxynaphth[2,1-d]1,3-oxathiol-2-one
CID 595557
Benzo[1,3]oxathiol-2-one, 7-(4-difluoromethylsulfanylphenyl)-5-hydroxy-
CID 672100
5-Hydroxy-7,8-dimethyl-4-phenylnaphtho[2,1-d][1,3]oxathiol-2-one
CID 945343

Frequently Asked Questions

What is the IUPAC name of 9-hydroxy-4-oxa-6-thiahexacyclo[9.6.6.02,10.03,7.012,17.018,23]tricosa-2(10),3(7),8,12,14,16,18,20,22-nonaen-5-one?
The IUPAC name of 9-hydroxy-4-oxa-6-thiahexacyclo[9.6.6.02,10.03,7.012,17.018,23]tricosa-2(10),3(7),8,12,14,16,18,20,22-nonaen-5-one (CID 43845235) is 9-hydroxy-4-oxa-6-thiahexacyclo[9.6.6.02,10.03,7.012,17.018,23]tricosa-2(10),3(7),8,12,14,16,18,20,22-nonaen-5-one.
What is the SMILES notation for 9-hydroxy-4-oxa-6-thiahexacyclo[9.6.6.02,10.03,7.012,17.018,23]tricosa-2(10),3(7),8,12,14,16,18,20,22-nonaen-5-one?
The canonical SMILES for 9-hydroxy-4-oxa-6-thiahexacyclo[9.6.6.02,10.03,7.012,17.018,23]tricosa-2(10),3(7),8,12,14,16,18,20,22-nonaen-5-one is O=c1oc2c3c(c(O)cc2s1)C1c2ccccc2C3c2ccccc21.
What is the InChIKey of 9-hydroxy-4-oxa-6-thiahexacyclo[9.6.6.02,10.03,7.012,17.018,23]tricosa-2(10),3(7),8,12,14,16,18,20,22-nonaen-5-one?
The InChIKey is YBOZDYLMUPAMKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12O3S/c22-14-9-15-20(24-21(23)25-15)19-17-12-7-3-1-5-10(12)16(18(14)19)11-6-2-4-8-13(11)17/h1-9,16-17,22H.
What are the key properties of 9-hydroxy-4-oxa-6-thiahexacyclo[9.6.6.02,10.03,7.012,17.018,23]tricosa-2(10),3(7),8,12,14,16,18,20,22-nonaen-5-one?
9-hydroxy-4-oxa-6-thiahexacyclo[9.6.6.02,10.03,7.012,17.018,23]tricosa-2(10),3(7),8,12,14,16,18,20,22-nonaen-5-one has a molecular weight of 344.39 g/mol, XLogP of 4.55, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-hydroxy-4-oxa-6-thiahexacyclo[9.6.6.02,10.03,7.012,17.018,23]tricosa-2(10),3(7),8,12,14,16,18,20,22-nonaen-5-one is sourced from PubChem (CID 43845235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).