[(1R,2R,3R,7S,8R,10S,11S,14R)-10,14-dihydroxy-6,10,14-trimethyl-3-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-5-en-11-yl] acetate

C22H36O5 — CID 134762171

IUPAC[(1R,2R,3R,7S,8R,10S,11S,14R)-10,14-dihydroxy-6,10,14-trimethyl-3-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-5-en-11-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@@](C)(O)[C@@H]2O[C@H](C[C@]1(C)O)[C@@H]1C(C)=CC[C@H](C(C)C)[C@H]12
InChIInChI=1S/C22H36O5/c1-12(2)15-8-7-13(3)18-16-11-22(6,25)17(26-14(4)23)9-10-21(5,24)20(27-16)19(15)18/h7,12,15-20,24-25H,8-11H2,1-6H3/t15-,16-,17+,18+,19-,20-,21-,22+/m1/s1
InChIKeyQTCWWOOKJDGITI-ZHPQPJTISA-N
MW380.53 g/mol
LogP3.23
Rot. Bonds2

About [(1R,2R,3R,7S,8R,10S,11S,14R)-10,14-dihydroxy-6,10,14-trimethyl-3-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-5-en-11-yl] acetate

[(1R,2R,3R,7S,8R,10S,11S,14R)-10,14-dihydroxy-6,10,14-trimethyl-3-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-5-en-11-yl] acetate (PubChem CID 134762171) has the molecular formula C22H36O5 and a molecular weight of 380.53 g/mol. Its IUPAC name is [(1R,2R,3R,7S,8R,10S,11S,14R)-10,14-dihydroxy-6,10,14-trimethyl-3-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-5-en-11-yl] acetate.

Molecular Properties

Compound Name[(1R,2R,3R,7S,8R,10S,11S,14R)-10,14-dihydroxy-6,10,14-trimethyl-3-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-5-en-11-yl] acetate
PubChem CID134762171
Molecular FormulaC22H36O5
Molecular Weight380.53 g/mol
Exact Mass380.26
IUPAC Name[(1R,2R,3R,7S,8R,10S,11S,14R)-10,14-dihydroxy-6,10,14-trimethyl-3-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-5-en-11-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@@](C)(O)[C@@H]2O[C@H](C[C@]1(C)O)[C@@H]1C(C)=CC[C@H](C(C)C)[C@H]12
InChIInChI=1S/C22H36O5/c1-12(2)15-8-7-13(3)18-16-11-22(6,25)17(26-14(4)23)9-10-21(5,24)20(27-16)19(15)18/h7,12,15-20,24-25H,8-11H2,1-6H3/t15-,16-,17+,18+,19-,20-,21-,22+/m1/s1
InChIKeyQTCWWOOKJDGITI-ZHPQPJTISA-N
XLogP3.23
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.53
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(1R,2R,3R,7S,8R,10S,11S,14R)-10,14-dihydroxy-6,10,14-trimethyl-3-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-5-en-11-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3R,7S,8R,10S,11S,14R)-10,14-dihydroxy-6,10,14-trimethyl-3-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-5-en-11-yl] acetate?
The IUPAC name of [(1R,2R,3R,7S,8R,10S,11S,14R)-10,14-dihydroxy-6,10,14-trimethyl-3-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-5-en-11-yl] acetate (CID 134762171) is [(1R,2R,3R,7S,8R,10S,11S,14R)-10,14-dihydroxy-6,10,14-trimethyl-3-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-5-en-11-yl] acetate.
What is the SMILES notation for [(1R,2R,3R,7S,8R,10S,11S,14R)-10,14-dihydroxy-6,10,14-trimethyl-3-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-5-en-11-yl] acetate?
The canonical SMILES for [(1R,2R,3R,7S,8R,10S,11S,14R)-10,14-dihydroxy-6,10,14-trimethyl-3-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-5-en-11-yl] acetate is CC(=O)O[C@H]1CC[C@@](C)(O)[C@@H]2O[C@H](C[C@]1(C)O)[C@@H]1C(C)=CC[C@H](C(C)C)[C@H]12.
What is the InChIKey of [(1R,2R,3R,7S,8R,10S,11S,14R)-10,14-dihydroxy-6,10,14-trimethyl-3-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-5-en-11-yl] acetate?
The InChIKey is QTCWWOOKJDGITI-ZHPQPJTISA-N. The full InChI is InChI=1S/C22H36O5/c1-12(2)15-8-7-13(3)18-16-11-22(6,25)17(26-14(4)23)9-10-21(5,24)20(27-16)19(15)18/h7,12,15-20,24-25H,8-11H2,1-6H3/t15-,16-,17+,18+,19-,20-,21-,22+/m1/s1.
What are the key properties of [(1R,2R,3R,7S,8R,10S,11S,14R)-10,14-dihydroxy-6,10,14-trimethyl-3-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-5-en-11-yl] acetate?
[(1R,2R,3R,7S,8R,10S,11S,14R)-10,14-dihydroxy-6,10,14-trimethyl-3-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-5-en-11-yl] acetate has a molecular weight of 380.53 g/mol, XLogP of 3.23, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,3R,7S,8R,10S,11S,14R)-10,14-dihydroxy-6,10,14-trimethyl-3-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-5-en-11-yl] acetate is sourced from PubChem (CID 134762171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).