[(1R,5R,6R,8S,10R,11R,12S,15S)-11-acetyloxy-5,8-dihydroxy-6,12,16-trimethyl-2-methylidene-10-tricyclo[7.5.2.012,15]hexadec-9(16)-enyl] acetate

C24H36O6 — CID 11464290

IUPAC[(1R,5R,6R,8S,10R,11R,12S,15S)-11-acetyloxy-5,8-dihydroxy-6,12,16-trimethyl-2-methylidene-10-tricyclo[7.5.2.012,15]hexadec-9(16)-enyl] acetate
SMILESC=C1CC[C@@H](O)[C@H](C)C[C@H](O)C2=C(C)[C@@H]3[C@H]1CC[C@]3(C)[C@@H](OC(C)=O)[C@@H]2OC(C)=O
InChIInChI=1S/C24H36O6/c1-12-7-8-18(27)13(2)11-19(28)20-14(3)21-17(12)9-10-24(21,6)23(30-16(5)26)22(20)29-15(4)25/h13,17-19,21-23,27-28H,1,7-11H2,2-6H3/t13-,17+,18-,19+,21-,22-,23+,24+/m1/s1
InChIKeyOSPQDQWXSIAPRT-KADCRRJCSA-N
MW420.55 g/mol
LogP3.31
Rot. Bonds2

About [(1R,5R,6R,8S,10R,11R,12S,15S)-11-acetyloxy-5,8-dihydroxy-6,12,16-trimethyl-2-methylidene-10-tricyclo[7.5.2.012,15]hexadec-9(16)-enyl] acetate

[(1R,5R,6R,8S,10R,11R,12S,15S)-11-acetyloxy-5,8-dihydroxy-6,12,16-trimethyl-2-methylidene-10-tricyclo[7.5.2.012,15]hexadec-9(16)-enyl] acetate (PubChem CID 11464290) has the molecular formula C24H36O6 and a molecular weight of 420.55 g/mol. Its IUPAC name is [(1R,5R,6R,8S,10R,11R,12S,15S)-11-acetyloxy-5,8-dihydroxy-6,12,16-trimethyl-2-methylidene-10-tricyclo[7.5.2.012,15]hexadec-9(16)-enyl] acetate.

Molecular Properties

Compound Name[(1R,5R,6R,8S,10R,11R,12S,15S)-11-acetyloxy-5,8-dihydroxy-6,12,16-trimethyl-2-methylidene-10-tricyclo[7.5.2.012,15]hexadec-9(16)-enyl] acetate
PubChem CID11464290
Molecular FormulaC24H36O6
Molecular Weight420.55 g/mol
Exact Mass420.25
IUPAC Name[(1R,5R,6R,8S,10R,11R,12S,15S)-11-acetyloxy-5,8-dihydroxy-6,12,16-trimethyl-2-methylidene-10-tricyclo[7.5.2.012,15]hexadec-9(16)-enyl] acetate
SMILESC=C1CC[C@@H](O)[C@H](C)C[C@H](O)C2=C(C)[C@@H]3[C@H]1CC[C@]3(C)[C@@H](OC(C)=O)[C@@H]2OC(C)=O
InChIInChI=1S/C24H36O6/c1-12-7-8-18(27)13(2)11-19(28)20-14(3)21-17(12)9-10-24(21,6)23(30-16(5)26)22(20)29-15(4)25/h13,17-19,21-23,27-28H,1,7-11H2,2-6H3/t13-,17+,18-,19+,21-,22-,23+,24+/m1/s1
InChIKeyOSPQDQWXSIAPRT-KADCRRJCSA-N
XLogP3.31
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.55
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(1R,5R,6R,8S,10R,11R,12S,15S)-11-acetyloxy-5,8-dihydroxy-6,12,16-trimethyl-2-methylidene-10-tricyclo[7.5.2.012,15]hexadec-9(16)-enyl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,5R,6R,8S,10R,11R,12S,15S)-11-acetyloxy-5,8-dihydroxy-6,12,16-trimethyl-2-methylidene-10-tricyclo[7.5.2.012,15]hexadec-9(16)-enyl] acetate?
The IUPAC name of [(1R,5R,6R,8S,10R,11R,12S,15S)-11-acetyloxy-5,8-dihydroxy-6,12,16-trimethyl-2-methylidene-10-tricyclo[7.5.2.012,15]hexadec-9(16)-enyl] acetate (CID 11464290) is [(1R,5R,6R,8S,10R,11R,12S,15S)-11-acetyloxy-5,8-dihydroxy-6,12,16-trimethyl-2-methylidene-10-tricyclo[7.5.2.012,15]hexadec-9(16)-enyl] acetate.
What is the SMILES notation for [(1R,5R,6R,8S,10R,11R,12S,15S)-11-acetyloxy-5,8-dihydroxy-6,12,16-trimethyl-2-methylidene-10-tricyclo[7.5.2.012,15]hexadec-9(16)-enyl] acetate?
The canonical SMILES for [(1R,5R,6R,8S,10R,11R,12S,15S)-11-acetyloxy-5,8-dihydroxy-6,12,16-trimethyl-2-methylidene-10-tricyclo[7.5.2.012,15]hexadec-9(16)-enyl] acetate is C=C1CC[C@@H](O)[C@H](C)C[C@H](O)C2=C(C)[C@@H]3[C@H]1CC[C@]3(C)[C@@H](OC(C)=O)[C@@H]2OC(C)=O.
What is the InChIKey of [(1R,5R,6R,8S,10R,11R,12S,15S)-11-acetyloxy-5,8-dihydroxy-6,12,16-trimethyl-2-methylidene-10-tricyclo[7.5.2.012,15]hexadec-9(16)-enyl] acetate?
The InChIKey is OSPQDQWXSIAPRT-KADCRRJCSA-N. The full InChI is InChI=1S/C24H36O6/c1-12-7-8-18(27)13(2)11-19(28)20-14(3)21-17(12)9-10-24(21,6)23(30-16(5)26)22(20)29-15(4)25/h13,17-19,21-23,27-28H,1,7-11H2,2-6H3/t13-,17+,18-,19+,21-,22-,23+,24+/m1/s1.
What are the key properties of [(1R,5R,6R,8S,10R,11R,12S,15S)-11-acetyloxy-5,8-dihydroxy-6,12,16-trimethyl-2-methylidene-10-tricyclo[7.5.2.012,15]hexadec-9(16)-enyl] acetate?
[(1R,5R,6R,8S,10R,11R,12S,15S)-11-acetyloxy-5,8-dihydroxy-6,12,16-trimethyl-2-methylidene-10-tricyclo[7.5.2.012,15]hexadec-9(16)-enyl] acetate has a molecular weight of 420.55 g/mol, XLogP of 3.31, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5R,6R,8S,10R,11R,12S,15S)-11-acetyloxy-5,8-dihydroxy-6,12,16-trimethyl-2-methylidene-10-tricyclo[7.5.2.012,15]hexadec-9(16)-enyl] acetate is sourced from PubChem (CID 11464290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).