[(1R,3S,5S,8S,12S,13S,15S)-8-hydroxy-1,5-dimethyl-9-methylidene-13-prop-1-en-2-yl-4-oxatricyclo[10.3.0.03,5]pentadecan-15-yl] acetate

C22H34O4 — CID 70676030

IUPAC[(1R,3S,5S,8S,12S,13S,15S)-8-hydroxy-1,5-dimethyl-9-methylidene-13-prop-1-en-2-yl-4-oxatricyclo[10.3.0.03,5]pentadecan-15-yl] acetate
SMILESC=C(C)[C@H]1C[C@H](OC(C)=O)[C@]2(C)C[C@@H]3O[C@@]3(C)CC[C@H](O)C(=C)CC[C@@H]12
InChIInChI=1S/C22H34O4/c1-13(2)16-11-19(25-15(4)23)21(5)12-20-22(6,26-20)10-9-18(24)14(3)7-8-17(16)21/h16-20,24H,1,3,7-12H2,2,4-6H3/t16-,17+,18+,19+,20+,21-,22+/m1/s1
InChIKeyXPUKBYCPQHTOBB-BHMKJSQQSA-N
MW362.51 g/mol
LogP4.18
Rot. Bonds2

About [(1R,3S,5S,8S,12S,13S,15S)-8-hydroxy-1,5-dimethyl-9-methylidene-13-prop-1-en-2-yl-4-oxatricyclo[10.3.0.03,5]pentadecan-15-yl] acetate

[(1R,3S,5S,8S,12S,13S,15S)-8-hydroxy-1,5-dimethyl-9-methylidene-13-prop-1-en-2-yl-4-oxatricyclo[10.3.0.03,5]pentadecan-15-yl] acetate (PubChem CID 70676030) has the molecular formula C22H34O4 and a molecular weight of 362.51 g/mol. Its IUPAC name is [(1R,3S,5S,8S,12S,13S,15S)-8-hydroxy-1,5-dimethyl-9-methylidene-13-prop-1-en-2-yl-4-oxatricyclo[10.3.0.03,5]pentadecan-15-yl] acetate.

Molecular Properties

Compound Name[(1R,3S,5S,8S,12S,13S,15S)-8-hydroxy-1,5-dimethyl-9-methylidene-13-prop-1-en-2-yl-4-oxatricyclo[10.3.0.03,5]pentadecan-15-yl] acetate
PubChem CID70676030
Molecular FormulaC22H34O4
Molecular Weight362.51 g/mol
Exact Mass362.25
IUPAC Name[(1R,3S,5S,8S,12S,13S,15S)-8-hydroxy-1,5-dimethyl-9-methylidene-13-prop-1-en-2-yl-4-oxatricyclo[10.3.0.03,5]pentadecan-15-yl] acetate
SMILESC=C(C)[C@H]1C[C@H](OC(C)=O)[C@]2(C)C[C@@H]3O[C@@]3(C)CC[C@H](O)C(=C)CC[C@@H]12
InChIInChI=1S/C22H34O4/c1-13(2)16-11-19(25-15(4)23)21(5)12-20-22(6,26-20)10-9-18(24)14(3)7-8-17(16)21/h16-20,24H,1,3,7-12H2,2,4-6H3/t16-,17+,18+,19+,20+,21-,22+/m1/s1
InChIKeyXPUKBYCPQHTOBB-BHMKJSQQSA-N
XLogP4.18
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.51
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1R,3S,5S,8S,12S,13S,15S)-8-hydroxy-1,5-dimethyl-9-methylidene-13-prop-1-en-2-yl-4-oxatricyclo[10.3.0.03,5]pentadecan-15-yl] acetate?
The IUPAC name of [(1R,3S,5S,8S,12S,13S,15S)-8-hydroxy-1,5-dimethyl-9-methylidene-13-prop-1-en-2-yl-4-oxatricyclo[10.3.0.03,5]pentadecan-15-yl] acetate (CID 70676030) is [(1R,3S,5S,8S,12S,13S,15S)-8-hydroxy-1,5-dimethyl-9-methylidene-13-prop-1-en-2-yl-4-oxatricyclo[10.3.0.03,5]pentadecan-15-yl] acetate.
What is the SMILES notation for [(1R,3S,5S,8S,12S,13S,15S)-8-hydroxy-1,5-dimethyl-9-methylidene-13-prop-1-en-2-yl-4-oxatricyclo[10.3.0.03,5]pentadecan-15-yl] acetate?
The canonical SMILES for [(1R,3S,5S,8S,12S,13S,15S)-8-hydroxy-1,5-dimethyl-9-methylidene-13-prop-1-en-2-yl-4-oxatricyclo[10.3.0.03,5]pentadecan-15-yl] acetate is C=C(C)[C@H]1C[C@H](OC(C)=O)[C@]2(C)C[C@@H]3O[C@@]3(C)CC[C@H](O)C(=C)CC[C@@H]12.
What is the InChIKey of [(1R,3S,5S,8S,12S,13S,15S)-8-hydroxy-1,5-dimethyl-9-methylidene-13-prop-1-en-2-yl-4-oxatricyclo[10.3.0.03,5]pentadecan-15-yl] acetate?
The InChIKey is XPUKBYCPQHTOBB-BHMKJSQQSA-N. The full InChI is InChI=1S/C22H34O4/c1-13(2)16-11-19(25-15(4)23)21(5)12-20-22(6,26-20)10-9-18(24)14(3)7-8-17(16)21/h16-20,24H,1,3,7-12H2,2,4-6H3/t16-,17+,18+,19+,20+,21-,22+/m1/s1.
What are the key properties of [(1R,3S,5S,8S,12S,13S,15S)-8-hydroxy-1,5-dimethyl-9-methylidene-13-prop-1-en-2-yl-4-oxatricyclo[10.3.0.03,5]pentadecan-15-yl] acetate?
[(1R,3S,5S,8S,12S,13S,15S)-8-hydroxy-1,5-dimethyl-9-methylidene-13-prop-1-en-2-yl-4-oxatricyclo[10.3.0.03,5]pentadecan-15-yl] acetate has a molecular weight of 362.51 g/mol, XLogP of 4.18, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S,5S,8S,12S,13S,15S)-8-hydroxy-1,5-dimethyl-9-methylidene-13-prop-1-en-2-yl-4-oxatricyclo[10.3.0.03,5]pentadecan-15-yl] acetate is sourced from PubChem (CID 70676030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).