[(2R,3S,6S)-3-acetyloxy-6-oct-1-ynyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate

C18H26O5 — CID 23786340

IUPAC[(2R,3S,6S)-3-acetyloxy-6-oct-1-ynyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate
SMILESCCCCCCC#C[C@@H]1C=C[C@H](OC(C)=O)[C@@H](COC(C)=O)O1
InChIInChI=1S/C18H26O5/c1-4-5-6-7-8-9-10-16-11-12-17(22-15(3)20)18(23-16)13-21-14(2)19/h11-12,16-18H,4-8,13H2,1-3H3/t16-,17+,18-/m1/s1
InChIKeyNIKAMBWYHURJTP-FGTMMUONSA-N
MW322.40 g/mol
LogP2.78
Rot. Bonds7

About [(2R,3S,6S)-3-acetyloxy-6-oct-1-ynyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate

[(2R,3S,6S)-3-acetyloxy-6-oct-1-ynyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate (PubChem CID 23786340) has the molecular formula C18H26O5 and a molecular weight of 322.40 g/mol. Its IUPAC name is [(2R,3S,6S)-3-acetyloxy-6-oct-1-ynyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,6S)-3-acetyloxy-6-oct-1-ynyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate
PubChem CID23786340
Molecular FormulaC18H26O5
Molecular Weight322.40 g/mol
Exact Mass322.18
IUPAC Name[(2R,3S,6S)-3-acetyloxy-6-oct-1-ynyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate
SMILESCCCCCCC#C[C@@H]1C=C[C@H](OC(C)=O)[C@@H](COC(C)=O)O1
InChIInChI=1S/C18H26O5/c1-4-5-6-7-8-9-10-16-11-12-17(22-15(3)20)18(23-16)13-21-14(2)19/h11-12,16-18H,4-8,13H2,1-3H3/t16-,17+,18-/m1/s1
InChIKeyNIKAMBWYHURJTP-FGTMMUONSA-N
XLogP2.78
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.40
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,6S)-3-acetyloxy-6-oct-1-ynyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,6S)-3-acetyloxy-6-oct-1-ynyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate (CID 23786340) is [(2R,3S,6S)-3-acetyloxy-6-oct-1-ynyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,6S)-3-acetyloxy-6-oct-1-ynyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,6S)-3-acetyloxy-6-oct-1-ynyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate is CCCCCCC#C[C@@H]1C=C[C@H](OC(C)=O)[C@@H](COC(C)=O)O1.
What is the InChIKey of [(2R,3S,6S)-3-acetyloxy-6-oct-1-ynyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
The InChIKey is NIKAMBWYHURJTP-FGTMMUONSA-N. The full InChI is InChI=1S/C18H26O5/c1-4-5-6-7-8-9-10-16-11-12-17(22-15(3)20)18(23-16)13-21-14(2)19/h11-12,16-18H,4-8,13H2,1-3H3/t16-,17+,18-/m1/s1.
What are the key properties of [(2R,3S,6S)-3-acetyloxy-6-oct-1-ynyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
[(2R,3S,6S)-3-acetyloxy-6-oct-1-ynyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate has a molecular weight of 322.40 g/mol, XLogP of 2.78, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,6S)-3-acetyloxy-6-oct-1-ynyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate is sourced from PubChem (CID 23786340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).