CID 89335054

C23H40BO6S — CID 89335054

IUPAC—
SMILES[3H][B]SO[C@@H](CC(=O)O)C[C@@H]1CCC[C@H](C[C@@H]2CCO[C@@]3(C[C@H](C)CC[C@H]3C(C)C)O2)O1
InChIInChI=1S/C23H40BO6S/c1-15(2)21-8-7-16(3)14-23(21)27-10-9-19(29-23)11-17-5-4-6-18(28-17)12-20(30-31-24)13-22(25)26/h15-21,24H,4-14H2,1-3H3,(H,25,26)/t16-,17-,18+,19+,20-,21+,23+/m1/s1/i24T
InChIKeyLEVOANPPFIYNKX-AKXXIEAGSA-N
MW457.45 g/mol
LogP4.62
Rot. Bonds10

About CID 89335054

CID 89335054 (PubChem CID 89335054) has the molecular formula C23H40BO6S and a molecular weight of 457.45 g/mol.

Molecular Properties

Compound NameCID 89335054
PubChem CID89335054
Molecular FormulaC23H40BO6S
Molecular Weight457.45 g/mol
Exact Mass457.27
IUPAC Name—
SMILES[3H][B]SO[C@@H](CC(=O)O)C[C@@H]1CCC[C@H](C[C@@H]2CCO[C@@]3(C[C@H](C)CC[C@H]3C(C)C)O2)O1
InChIInChI=1S/C23H40BO6S/c1-15(2)21-8-7-16(3)14-23(21)27-10-9-19(29-23)11-17-5-4-6-18(28-17)12-20(30-31-24)13-22(25)26/h15-21,24H,4-14H2,1-3H3,(H,25,26)/t16-,17-,18+,19+,20-,21+,23+/m1/s1/i24T
InChIKeyLEVOANPPFIYNKX-AKXXIEAGSA-N
XLogP4.62
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.45
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

CID 59116801
CID 59116801
2-[(4S,6R,8R,11S)-8-methyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undecan-4-yl]ethanol
CID 10923156
[(2R,3S)-1-[(2S,4E,5S,6S)-5-acetyloxy-6-hydroxy-4-(2-methoxy-2-oxoethylidene)-6-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-2-yl]-3-phenylmethoxybutan-2-yl] (3R)-3-hydroxy-4-[(2S,6R)-6-[[(4S,6S,8R,11S)-8-methyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undecan-4-yl]methyl]oxan-2-yl]butanoate
CID 59094728
CID 90753387
CID 90753387
tert-butyl-dimethyl-[(3S)-1-[2-[(4R,8R,11S)-8-methyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undecan-4-yl]ethoxy]hex-5-en-3-yl]oxysilane
CID 139249758
[(2S,3S,4E,6S)-6-[(2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(1R,3S)-3-[[(4R,8R,11S)-8-methyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undecan-4-yl]methyl]cyclohexyl]butanoyl]oxypropyl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-3-yl] octanoate
CID 173495063
7-methyl-4-propan-2-yl-1,2-dioxaspiro[2.5]octane
CID 15728160
2,9-dimethyl-6-propan-2-yl-1,4-dioxaspiro[4.5]decan-3-one
CID 68641707
1-(hydroxymethyl)-5-methyl-2-propan-2-ylcyclohexan-1-ol
CID 19844421
5-methyl-1-(oxolan-2-ylmethylamino)-2-propan-2-ylcyclohexane-1-carboxamide
CID 61005628
1-[(1R,2S,5R)-1-hydroxy-5-methyl-2-propan-2-ylcyclohexyl]ethanone
CID 142684025
2-[5-methyl-1-(methylamino)-2-propan-2-ylcyclohexyl]acetic acid
CID 65236938

Frequently Asked Questions

What is the IUPAC name of CID 89335054?
The IUPAC name of CID 89335054 (CID 89335054) is not available.
What is the SMILES notation for CID 89335054?
The canonical SMILES for CID 89335054 is [3H][B]SO[C@@H](CC(=O)O)C[C@@H]1CCC[C@H](C[C@@H]2CCO[C@@]3(C[C@H](C)CC[C@H]3C(C)C)O2)O1.
What is the InChIKey of CID 89335054?
The InChIKey is LEVOANPPFIYNKX-AKXXIEAGSA-N. The full InChI is InChI=1S/C23H40BO6S/c1-15(2)21-8-7-16(3)14-23(21)27-10-9-19(29-23)11-17-5-4-6-18(28-17)12-20(30-31-24)13-22(25)26/h15-21,24H,4-14H2,1-3H3,(H,25,26)/t16-,17-,18+,19+,20-,21+,23+/m1/s1/i24T.
What are the key properties of CID 89335054?
CID 89335054 has a molecular weight of 457.45 g/mol, XLogP of 4.62, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89335054 is sourced from PubChem (CID 89335054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).