CID 163096442

C21H28O8 — CID 163096442

IUPAC—
SMILESCC(=O)O[C@@]1(C)C(=O)[C@H]2OC(=O)[C@@]3(C)CCC[C@@H]([C@@H]23)[C@]12CC[C@]1(CO[C@H](O)C1)O2
InChIInChI=1S/C21H28O8/c1-11(22)28-19(3)16(24)15-14-12(5-4-6-18(14,2)17(25)27-15)21(19)8-7-20(29-21)9-13(23)26-10-20/h12-15,23H,4-10H2,1-3H3/t12-,13-,14-,15-,18-,19-,20-,21+/m0/s1
InChIKeyHELHAQKWVWWYPQ-IZZZLMBQSA-N
MW408.45 g/mol
LogP1.27
Rot. Bonds1

About CID 163096442

CID 163096442 (PubChem CID 163096442) has the molecular formula C21H28O8 and a molecular weight of 408.45 g/mol.

Molecular Properties

Compound NameCID 163096442
PubChem CID163096442
Molecular FormulaC21H28O8
Molecular Weight408.45 g/mol
Exact Mass408.18
IUPAC Name—
SMILESCC(=O)O[C@@]1(C)C(=O)[C@H]2OC(=O)[C@@]3(C)CCC[C@@H]([C@@H]23)[C@]12CC[C@]1(CO[C@H](O)C1)O2
InChIInChI=1S/C21H28O8/c1-11(22)28-19(3)16(24)15-14-12(5-4-6-18(14,2)17(25)27-15)21(19)8-7-20(29-21)9-13(23)26-10-20/h12-15,23H,4-10H2,1-3H3/t12-,13-,14-,15-,18-,19-,20-,21+/m0/s1
InChIKeyHELHAQKWVWWYPQ-IZZZLMBQSA-N
XLogP1.27
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.45
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

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7-oxabicyclo[4.1.0]heptan-1-yl acetate
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4-(2-hydroxy-2-methylcyclopentyl)-2,2-dimethyloxolan-3-one
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(2-acetyl-1-methylcyclopentyl) acetate
CID 12714397
[(1R,2R)-2-hydroxy-1-methylcyclohexyl] acetate
CID 11062866
(4-methyl-2-oxo-1,3-dioxolan-4-yl) acetate
CID 147022523
[(2S,4R,6R,8S,12S,16S)-2,16-dimethyl-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-6-yl] acetate
CID 50925604
[(2S,4aS,6S,8aS)-6-[(1S,2S)-2-(2-hydroxyethyl)-2-methylcyclopentyl]-4a-methyl-5-oxo-1,2,3,4,6,7,8,8a-octahydronaphthalen-2-yl] acetate
CID 102049342
[(1R,5R,9R,16R)-5,9-dimethyl-2,4-dioxo-3-oxatetracyclo[7.6.1.05,16.010,15]hexadeca-10,12,14-trien-1-yl] acetate
CID 163045020

Frequently Asked Questions

What is the IUPAC name of CID 163096442?
The IUPAC name of CID 163096442 (CID 163096442) is not available.
What is the SMILES notation for CID 163096442?
The canonical SMILES for CID 163096442 is CC(=O)O[C@@]1(C)C(=O)[C@H]2OC(=O)[C@@]3(C)CCC[C@@H]([C@@H]23)[C@]12CC[C@]1(CO[C@H](O)C1)O2.
What is the InChIKey of CID 163096442?
The InChIKey is HELHAQKWVWWYPQ-IZZZLMBQSA-N. The full InChI is InChI=1S/C21H28O8/c1-11(22)28-19(3)16(24)15-14-12(5-4-6-18(14,2)17(25)27-15)21(19)8-7-20(29-21)9-13(23)26-10-20/h12-15,23H,4-10H2,1-3H3/t12-,13-,14-,15-,18-,19-,20-,21+/m0/s1.
What are the key properties of CID 163096442?
CID 163096442 has a molecular weight of 408.45 g/mol, XLogP of 1.27, 1 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163096442 is sourced from PubChem (CID 163096442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).