[(2R)-4-[(3S,5R)-3,5-dihydroxy-5-prop-2-ynylcyclopenten-1-yl]-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxybut-3-ynyl] 2,2-dimethylpropanoate

C22H30O7 — CID 11429661

IUPAC[(2R)-4-[(3S,5R)-3,5-dihydroxy-5-prop-2-ynylcyclopenten-1-yl]-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxybut-3-ynyl] 2,2-dimethylpropanoate
SMILESC#CC[C@@]1(O)C[C@H](O)C=C1C#C[C@@](O)(COC(=O)C(C)(C)C)[C@@H]1COC(C)(C)O1
InChIInChI=1S/C22H30O7/c1-7-9-21(25)12-16(23)11-15(21)8-10-22(26,14-27-18(24)19(2,3)4)17-13-28-20(5,6)29-17/h1,11,16-17,23,25-26H,9,12-14H2,2-6H3/t16-,17+,21-,22-/m1/s1
InChIKeyDSKAIDAPIRPYKX-WOSNLTMFSA-N
MW406.48 g/mol
LogP0.91
Rot. Bonds4

About [(2R)-4-[(3S,5R)-3,5-dihydroxy-5-prop-2-ynylcyclopenten-1-yl]-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxybut-3-ynyl] 2,2-dimethylpropanoate

[(2R)-4-[(3S,5R)-3,5-dihydroxy-5-prop-2-ynylcyclopenten-1-yl]-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxybut-3-ynyl] 2,2-dimethylpropanoate (PubChem CID 11429661) has the molecular formula C22H30O7 and a molecular weight of 406.48 g/mol. Its IUPAC name is [(2R)-4-[(3S,5R)-3,5-dihydroxy-5-prop-2-ynylcyclopenten-1-yl]-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxybut-3-ynyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(2R)-4-[(3S,5R)-3,5-dihydroxy-5-prop-2-ynylcyclopenten-1-yl]-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxybut-3-ynyl] 2,2-dimethylpropanoate
PubChem CID11429661
Molecular FormulaC22H30O7
Molecular Weight406.48 g/mol
Exact Mass406.20
IUPAC Name[(2R)-4-[(3S,5R)-3,5-dihydroxy-5-prop-2-ynylcyclopenten-1-yl]-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxybut-3-ynyl] 2,2-dimethylpropanoate
SMILESC#CC[C@@]1(O)C[C@H](O)C=C1C#C[C@@](O)(COC(=O)C(C)(C)C)[C@@H]1COC(C)(C)O1
InChIInChI=1S/C22H30O7/c1-7-9-21(25)12-16(23)11-15(21)8-10-22(26,14-27-18(24)19(2,3)4)17-13-28-20(5,6)29-17/h1,11,16-17,23,25-26H,9,12-14H2,2-6H3/t16-,17+,21-,22-/m1/s1
InChIKeyDSKAIDAPIRPYKX-WOSNLTMFSA-N
XLogP0.91
TPSA105.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.48
LogP ≤ 50.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(2R)-4-[(3S,5R)-3,5-dihydroxy-5-prop-2-ynylcyclopenten-1-yl]-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxybut-3-ynyl] 2,2-dimethylpropanoate with MolForge

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Related Compounds

[(1R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(3R)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-triethylsilyloxyhexa-1,5-diynyl]-1,5-dihydroxycyclopent-2-en-1-yl]methyl 2,2-dimethylpropanoate
CID 10908436
[(E,1S)-6-hydroxy-5-methyl-1-[(4R)-2,2,4-trimethyl-1,3-dioxolan-4-yl]hex-4-enyl] 2,2-dimethylpropanoate
CID 102462067

Frequently Asked Questions

What is the IUPAC name of [(2R)-4-[(3S,5R)-3,5-dihydroxy-5-prop-2-ynylcyclopenten-1-yl]-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxybut-3-ynyl] 2,2-dimethylpropanoate?
The IUPAC name of [(2R)-4-[(3S,5R)-3,5-dihydroxy-5-prop-2-ynylcyclopenten-1-yl]-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxybut-3-ynyl] 2,2-dimethylpropanoate (CID 11429661) is [(2R)-4-[(3S,5R)-3,5-dihydroxy-5-prop-2-ynylcyclopenten-1-yl]-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxybut-3-ynyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(2R)-4-[(3S,5R)-3,5-dihydroxy-5-prop-2-ynylcyclopenten-1-yl]-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxybut-3-ynyl] 2,2-dimethylpropanoate?
The canonical SMILES for [(2R)-4-[(3S,5R)-3,5-dihydroxy-5-prop-2-ynylcyclopenten-1-yl]-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxybut-3-ynyl] 2,2-dimethylpropanoate is C#CC[C@@]1(O)C[C@H](O)C=C1C#C[C@@](O)(COC(=O)C(C)(C)C)[C@@H]1COC(C)(C)O1.
What is the InChIKey of [(2R)-4-[(3S,5R)-3,5-dihydroxy-5-prop-2-ynylcyclopenten-1-yl]-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxybut-3-ynyl] 2,2-dimethylpropanoate?
The InChIKey is DSKAIDAPIRPYKX-WOSNLTMFSA-N. The full InChI is InChI=1S/C22H30O7/c1-7-9-21(25)12-16(23)11-15(21)8-10-22(26,14-27-18(24)19(2,3)4)17-13-28-20(5,6)29-17/h1,11,16-17,23,25-26H,9,12-14H2,2-6H3/t16-,17+,21-,22-/m1/s1.
What are the key properties of [(2R)-4-[(3S,5R)-3,5-dihydroxy-5-prop-2-ynylcyclopenten-1-yl]-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxybut-3-ynyl] 2,2-dimethylpropanoate?
[(2R)-4-[(3S,5R)-3,5-dihydroxy-5-prop-2-ynylcyclopenten-1-yl]-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxybut-3-ynyl] 2,2-dimethylpropanoate has a molecular weight of 406.48 g/mol, XLogP of 0.91, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-4-[(3S,5R)-3,5-dihydroxy-5-prop-2-ynylcyclopenten-1-yl]-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxybut-3-ynyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 11429661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).