(1R,2S,7S,8R,18S)-2,7-dihydroxy-8-methyl-9,19-dioxabicyclo[16.1.0]nonadeca-3,5-diyn-10-one

C18H24O5 — CID 71533244

IUPAC(1R,2S,7S,8R,18S)-2,7-dihydroxy-8-methyl-9,19-dioxabicyclo[16.1.0]nonadeca-3,5-diyn-10-one
SMILESC[C@H]1OC(=O)CCCCCCC[C@@H]2O[C@@H]2[C@@H](O)C#CC#C[C@@H]1O
InChIInChI=1S/C18H24O5/c1-13-14(19)9-7-8-10-15(20)18-16(23-18)11-5-3-2-4-6-12-17(21)22-13/h13-16,18-20H,2-6,11-12H2,1H3/t13-,14+,15+,16+,18-/m1/s1
InChIKeyLSWOMHYYUAHSAA-AAEZLKGMSA-N
MW320.38 g/mol
LogP1.16
Rot. Bonds

About (1R,2S,7S,8R,18S)-2,7-dihydroxy-8-methyl-9,19-dioxabicyclo[16.1.0]nonadeca-3,5-diyn-10-one

(1R,2S,7S,8R,18S)-2,7-dihydroxy-8-methyl-9,19-dioxabicyclo[16.1.0]nonadeca-3,5-diyn-10-one (PubChem CID 71533244) has the molecular formula C18H24O5 and a molecular weight of 320.38 g/mol. Its IUPAC name is (1R,2S,7S,8R,18S)-2,7-dihydroxy-8-methyl-9,19-dioxabicyclo[16.1.0]nonadeca-3,5-diyn-10-one.

Molecular Properties

Compound Name(1R,2S,7S,8R,18S)-2,7-dihydroxy-8-methyl-9,19-dioxabicyclo[16.1.0]nonadeca-3,5-diyn-10-one
PubChem CID71533244
Molecular FormulaC18H24O5
Molecular Weight320.38 g/mol
Exact Mass320.16
IUPAC Name(1R,2S,7S,8R,18S)-2,7-dihydroxy-8-methyl-9,19-dioxabicyclo[16.1.0]nonadeca-3,5-diyn-10-one
SMILESC[C@H]1OC(=O)CCCCCCC[C@@H]2O[C@@H]2[C@@H](O)C#CC#C[C@@H]1O
InChIInChI=1S/C18H24O5/c1-13-14(19)9-7-8-10-15(20)18-16(23-18)11-5-3-2-4-6-12-17(21)22-13/h13-16,18-20H,2-6,11-12H2,1H3/t13-,14+,15+,16+,18-/m1/s1
InChIKeyLSWOMHYYUAHSAA-AAEZLKGMSA-N
XLogP1.16
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.38
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,7S,8R,18S)-2,7-dihydroxy-8-methyl-9,19-dioxabicyclo[16.1.0]nonadeca-3,5-diyn-10-one?
The IUPAC name of (1R,2S,7S,8R,18S)-2,7-dihydroxy-8-methyl-9,19-dioxabicyclo[16.1.0]nonadeca-3,5-diyn-10-one (CID 71533244) is (1R,2S,7S,8R,18S)-2,7-dihydroxy-8-methyl-9,19-dioxabicyclo[16.1.0]nonadeca-3,5-diyn-10-one.
What is the SMILES notation for (1R,2S,7S,8R,18S)-2,7-dihydroxy-8-methyl-9,19-dioxabicyclo[16.1.0]nonadeca-3,5-diyn-10-one?
The canonical SMILES for (1R,2S,7S,8R,18S)-2,7-dihydroxy-8-methyl-9,19-dioxabicyclo[16.1.0]nonadeca-3,5-diyn-10-one is C[C@H]1OC(=O)CCCCCCC[C@@H]2O[C@@H]2[C@@H](O)C#CC#C[C@@H]1O.
What is the InChIKey of (1R,2S,7S,8R,18S)-2,7-dihydroxy-8-methyl-9,19-dioxabicyclo[16.1.0]nonadeca-3,5-diyn-10-one?
The InChIKey is LSWOMHYYUAHSAA-AAEZLKGMSA-N. The full InChI is InChI=1S/C18H24O5/c1-13-14(19)9-7-8-10-15(20)18-16(23-18)11-5-3-2-4-6-12-17(21)22-13/h13-16,18-20H,2-6,11-12H2,1H3/t13-,14+,15+,16+,18-/m1/s1.
What are the key properties of (1R,2S,7S,8R,18S)-2,7-dihydroxy-8-methyl-9,19-dioxabicyclo[16.1.0]nonadeca-3,5-diyn-10-one?
(1R,2S,7S,8R,18S)-2,7-dihydroxy-8-methyl-9,19-dioxabicyclo[16.1.0]nonadeca-3,5-diyn-10-one has a molecular weight of 320.38 g/mol, XLogP of 1.16, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,7S,8R,18S)-2,7-dihydroxy-8-methyl-9,19-dioxabicyclo[16.1.0]nonadeca-3,5-diyn-10-one is sourced from PubChem (CID 71533244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).