[(5S,9S,14R,15S)-5,9-dihydroxy-7,15-dimethyl-12-oxatricyclo[8.7.0.011,15]heptadec-7-en-14-yl] propanoate

C21H34O5 — CID 163762213

IUPAC[(5S,9S,14R,15S)-5,9-dihydroxy-7,15-dimethyl-12-oxatricyclo[8.7.0.011,15]heptadec-7-en-14-yl] propanoate
SMILESCCC(=O)O[C@H]1COC2C3C(O)C=C(C)C[C@@H](O)CCCC3CC[C@@]21C
InChIInChI=1S/C21H34O5/c1-4-18(24)26-17-12-25-20-19-14(8-9-21(17,20)3)6-5-7-15(22)10-13(2)11-16(19)23/h11,14-17,19-20,22-23H,4-10,12H2,1-3H3/t14?,15-,16?,17-,19?,20?,21+/m0/s1
InChIKeyLZDLHBIYKIXEAN-CGSSNMIRSA-N
MW366.50 g/mol
LogP2.98
Rot. Bonds2

About [(5S,9S,14R,15S)-5,9-dihydroxy-7,15-dimethyl-12-oxatricyclo[8.7.0.011,15]heptadec-7-en-14-yl] propanoate

[(5S,9S,14R,15S)-5,9-dihydroxy-7,15-dimethyl-12-oxatricyclo[8.7.0.011,15]heptadec-7-en-14-yl] propanoate (PubChem CID 163762213) has the molecular formula C21H34O5 and a molecular weight of 366.50 g/mol. Its IUPAC name is [(5S,9S,14R,15S)-5,9-dihydroxy-7,15-dimethyl-12-oxatricyclo[8.7.0.011,15]heptadec-7-en-14-yl] propanoate.

Molecular Properties

Compound Name[(5S,9S,14R,15S)-5,9-dihydroxy-7,15-dimethyl-12-oxatricyclo[8.7.0.011,15]heptadec-7-en-14-yl] propanoate
PubChem CID163762213
Molecular FormulaC21H34O5
Molecular Weight366.50 g/mol
Exact Mass366.24
IUPAC Name[(5S,9S,14R,15S)-5,9-dihydroxy-7,15-dimethyl-12-oxatricyclo[8.7.0.011,15]heptadec-7-en-14-yl] propanoate
SMILESCCC(=O)O[C@H]1COC2C3C(O)C=C(C)C[C@@H](O)CCCC3CC[C@@]21C
InChIInChI=1S/C21H34O5/c1-4-18(24)26-17-12-25-20-19-14(8-9-21(17,20)3)6-5-7-15(22)10-13(2)11-16(19)23/h11,14-17,19-20,22-23H,4-10,12H2,1-3H3/t14?,15-,16?,17-,19?,20?,21+/m0/s1
InChIKeyLZDLHBIYKIXEAN-CGSSNMIRSA-N
XLogP2.98
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.50
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(5S,9S,14R,15S)-5,9-dihydroxy-7,15-dimethyl-12-oxatricyclo[8.7.0.011,15]heptadec-7-en-14-yl] propanoate?
The IUPAC name of [(5S,9S,14R,15S)-5,9-dihydroxy-7,15-dimethyl-12-oxatricyclo[8.7.0.011,15]heptadec-7-en-14-yl] propanoate (CID 163762213) is [(5S,9S,14R,15S)-5,9-dihydroxy-7,15-dimethyl-12-oxatricyclo[8.7.0.011,15]heptadec-7-en-14-yl] propanoate.
What is the SMILES notation for [(5S,9S,14R,15S)-5,9-dihydroxy-7,15-dimethyl-12-oxatricyclo[8.7.0.011,15]heptadec-7-en-14-yl] propanoate?
The canonical SMILES for [(5S,9S,14R,15S)-5,9-dihydroxy-7,15-dimethyl-12-oxatricyclo[8.7.0.011,15]heptadec-7-en-14-yl] propanoate is CCC(=O)O[C@H]1COC2C3C(O)C=C(C)C[C@@H](O)CCCC3CC[C@@]21C.
What is the InChIKey of [(5S,9S,14R,15S)-5,9-dihydroxy-7,15-dimethyl-12-oxatricyclo[8.7.0.011,15]heptadec-7-en-14-yl] propanoate?
The InChIKey is LZDLHBIYKIXEAN-CGSSNMIRSA-N. The full InChI is InChI=1S/C21H34O5/c1-4-18(24)26-17-12-25-20-19-14(8-9-21(17,20)3)6-5-7-15(22)10-13(2)11-16(19)23/h11,14-17,19-20,22-23H,4-10,12H2,1-3H3/t14?,15-,16?,17-,19?,20?,21+/m0/s1.
What are the key properties of [(5S,9S,14R,15S)-5,9-dihydroxy-7,15-dimethyl-12-oxatricyclo[8.7.0.011,15]heptadec-7-en-14-yl] propanoate?
[(5S,9S,14R,15S)-5,9-dihydroxy-7,15-dimethyl-12-oxatricyclo[8.7.0.011,15]heptadec-7-en-14-yl] propanoate has a molecular weight of 366.50 g/mol, XLogP of 2.98, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S,9S,14R,15S)-5,9-dihydroxy-7,15-dimethyl-12-oxatricyclo[8.7.0.011,15]heptadec-7-en-14-yl] propanoate is sourced from PubChem (CID 163762213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).