[(4S)-4-[(2R,4R,5S,6R)-4-hydroxy-2-methoxy-5-methyl-6-propan-2-yloxan-2-yl]pent-2-ynyl] 2,2-dimethylpropanoate

C20H34O5 — CID 11291189

IUPAC[(4S)-4-[(2R,4R,5S,6R)-4-hydroxy-2-methoxy-5-methyl-6-propan-2-yloxan-2-yl]pent-2-ynyl] 2,2-dimethylpropanoate
SMILESCO[C@]1([C@@H](C)C#CCOC(=O)C(C)(C)C)C[C@@H](O)[C@H](C)[C@@H](C(C)C)O1
InChIInChI=1S/C20H34O5/c1-13(2)17-15(4)16(21)12-20(23-8,25-17)14(3)10-9-11-24-18(22)19(5,6)7/h13-17,21H,11-12H2,1-8H3/t14-,15-,16+,17+,20+/m0/s1
InChIKeyWMSCSAVLVQIPPR-GXAQHZSOSA-N
MW354.49 g/mol
LogP3.00
Rot. Bonds4

About [(4S)-4-[(2R,4R,5S,6R)-4-hydroxy-2-methoxy-5-methyl-6-propan-2-yloxan-2-yl]pent-2-ynyl] 2,2-dimethylpropanoate

[(4S)-4-[(2R,4R,5S,6R)-4-hydroxy-2-methoxy-5-methyl-6-propan-2-yloxan-2-yl]pent-2-ynyl] 2,2-dimethylpropanoate (PubChem CID 11291189) has the molecular formula C20H34O5 and a molecular weight of 354.49 g/mol. Its IUPAC name is [(4S)-4-[(2R,4R,5S,6R)-4-hydroxy-2-methoxy-5-methyl-6-propan-2-yloxan-2-yl]pent-2-ynyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(4S)-4-[(2R,4R,5S,6R)-4-hydroxy-2-methoxy-5-methyl-6-propan-2-yloxan-2-yl]pent-2-ynyl] 2,2-dimethylpropanoate
PubChem CID11291189
Molecular FormulaC20H34O5
Molecular Weight354.49 g/mol
Exact Mass354.24
IUPAC Name[(4S)-4-[(2R,4R,5S,6R)-4-hydroxy-2-methoxy-5-methyl-6-propan-2-yloxan-2-yl]pent-2-ynyl] 2,2-dimethylpropanoate
SMILESCO[C@]1([C@@H](C)C#CCOC(=O)C(C)(C)C)C[C@@H](O)[C@H](C)[C@@H](C(C)C)O1
InChIInChI=1S/C20H34O5/c1-13(2)17-15(4)16(21)12-20(23-8,25-17)14(3)10-9-11-24-18(22)19(5,6)7/h13-17,21H,11-12H2,1-8H3/t14-,15-,16+,17+,20+/m0/s1
InChIKeyWMSCSAVLVQIPPR-GXAQHZSOSA-N
XLogP3.00
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.49
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(4S)-4-[(2R,4R,5S,6R)-4-hydroxy-2-methoxy-5-methyl-6-propan-2-yloxan-2-yl]pent-2-ynyl] 2,2-dimethylpropanoate?
The IUPAC name of [(4S)-4-[(2R,4R,5S,6R)-4-hydroxy-2-methoxy-5-methyl-6-propan-2-yloxan-2-yl]pent-2-ynyl] 2,2-dimethylpropanoate (CID 11291189) is [(4S)-4-[(2R,4R,5S,6R)-4-hydroxy-2-methoxy-5-methyl-6-propan-2-yloxan-2-yl]pent-2-ynyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(4S)-4-[(2R,4R,5S,6R)-4-hydroxy-2-methoxy-5-methyl-6-propan-2-yloxan-2-yl]pent-2-ynyl] 2,2-dimethylpropanoate?
The canonical SMILES for [(4S)-4-[(2R,4R,5S,6R)-4-hydroxy-2-methoxy-5-methyl-6-propan-2-yloxan-2-yl]pent-2-ynyl] 2,2-dimethylpropanoate is CO[C@]1([C@@H](C)C#CCOC(=O)C(C)(C)C)C[C@@H](O)[C@H](C)[C@@H](C(C)C)O1.
What is the InChIKey of [(4S)-4-[(2R,4R,5S,6R)-4-hydroxy-2-methoxy-5-methyl-6-propan-2-yloxan-2-yl]pent-2-ynyl] 2,2-dimethylpropanoate?
The InChIKey is WMSCSAVLVQIPPR-GXAQHZSOSA-N. The full InChI is InChI=1S/C20H34O5/c1-13(2)17-15(4)16(21)12-20(23-8,25-17)14(3)10-9-11-24-18(22)19(5,6)7/h13-17,21H,11-12H2,1-8H3/t14-,15-,16+,17+,20+/m0/s1.
What are the key properties of [(4S)-4-[(2R,4R,5S,6R)-4-hydroxy-2-methoxy-5-methyl-6-propan-2-yloxan-2-yl]pent-2-ynyl] 2,2-dimethylpropanoate?
[(4S)-4-[(2R,4R,5S,6R)-4-hydroxy-2-methoxy-5-methyl-6-propan-2-yloxan-2-yl]pent-2-ynyl] 2,2-dimethylpropanoate has a molecular weight of 354.49 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-4-[(2R,4R,5S,6R)-4-hydroxy-2-methoxy-5-methyl-6-propan-2-yloxan-2-yl]pent-2-ynyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 11291189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).