[(1R,2R,6R,7R,8R,9R,12S,13S)-12,13-dihydroxy-3,9,13-trimethyl-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-3-en-9-yl] acetate

C22H36O5 — CID 23427208

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

About [(1R,2R,6R,7R,8R,9R,12S,13S)-12,13-dihydroxy-3,9,13-trimethyl-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-3-en-9-yl] acetate

[(1R,2R,6R,7R,8R,9R,12S,13S)-12,13-dihydroxy-3,9,13-trimethyl-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-3-en-9-yl] acetate (PubChem CID 23427208) has the molecular formula C22H36O5 and a molecular weight of 380.53 g/mol. Its IUPAC name is [(1R,2R,6R,7R,8R,9R,12S,13S)-12,13-dihydroxy-3,9,13-trimethyl-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-3-en-9-yl] acetate.

Molecular Properties

Compound Name[(1R,2R,6R,7R,8R,9R,12S,13S)-12,13-dihydroxy-3,9,13-trimethyl-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-3-en-9-yl] acetate
PubChem CID23427208
Molecular FormulaC22H36O5
Molecular Weight380.53 g/mol
Exact Mass380.26
IUPAC Name[(1R,2R,6R,7R,8R,9R,12S,13S)-12,13-dihydroxy-3,9,13-trimethyl-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-3-en-9-yl] acetate
SMILESCC(=O)O[C@]1(C)CC[C@H](O)[C@@](C)(O)C[C@H]2O[C@@H]1[C@H]1[C@@H]2C(C)=CC[C@@H]1C(C)C
InChIInChI=1S/C22H36O5/c1-12(2)15-8-7-13(3)18-16-11-21(5,25)17(24)9-10-22(6,27-14(4)23)20(26-16)19(15)18/h7,12,15-20,24-25H,8-11H2,1-6H3/t15-,16-,17+,18-,19-,20-,21+,22-/m1/s1
InChIKeyFHFNXKMKLQUKQY-UTEQDJHMSA-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,6R,7R,8R,9R,12S,13S)-12,13-dihydroxy-3,9,13-trimethyl-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-3-en-9-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R,6R,7R,8R,9R,12S,13S)-12,13-dihydroxy-3,9,13-trimethyl-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-3-en-9-yl] acetate?
The IUPAC name of [(1R,2R,6R,7R,8R,9R,12S,13S)-12,13-dihydroxy-3,9,13-trimethyl-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-3-en-9-yl] acetate (CID 23427208) is [(1R,2R,6R,7R,8R,9R,12S,13S)-12,13-dihydroxy-3,9,13-trimethyl-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-3-en-9-yl] acetate.
What is the SMILES notation for [(1R,2R,6R,7R,8R,9R,12S,13S)-12,13-dihydroxy-3,9,13-trimethyl-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-3-en-9-yl] acetate?
The canonical SMILES for [(1R,2R,6R,7R,8R,9R,12S,13S)-12,13-dihydroxy-3,9,13-trimethyl-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-3-en-9-yl] acetate is CC(=O)O[C@]1(C)CC[C@H](O)[C@@](C)(O)C[C@H]2O[C@@H]1[C@H]1[C@@H]2C(C)=CC[C@@H]1C(C)C.
What is the InChIKey of [(1R,2R,6R,7R,8R,9R,12S,13S)-12,13-dihydroxy-3,9,13-trimethyl-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-3-en-9-yl] acetate?
The InChIKey is FHFNXKMKLQUKQY-UTEQDJHMSA-N. The full InChI is InChI=1S/C22H36O5/c1-12(2)15-8-7-13(3)18-16-11-21(5,25)17(24)9-10-22(6,27-14(4)23)20(26-16)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,6R,7R,8R,9R,12S,13S)-12,13-dihydroxy-3,9,13-trimethyl-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-3-en-9-yl] acetate?
[(1R,2R,6R,7R,8R,9R,12S,13S)-12,13-dihydroxy-3,9,13-trimethyl-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-3-en-9-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,6R,7R,8R,9R,12S,13S)-12,13-dihydroxy-3,9,13-trimethyl-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-3-en-9-yl] acetate is sourced from PubChem (CID 23427208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).