[(1S,4S,6S,10R,11R)-14-(1-acetyloxypenta-3,4-dienyl)-4-methyl-9-methylidene-5,12-dioxatricyclo[8.4.0.04,6]tetradec-13-en-11-yl] acetate

C23H30O6 — CID 10092515

IUPAC[(1S,4S,6S,10R,11R)-14-(1-acetyloxypenta-3,4-dienyl)-4-methyl-9-methylidene-5,12-dioxatricyclo[8.4.0.04,6]tetradec-13-en-11-yl] acetate
SMILESC=C=CCC(OC(C)=O)C1=CO[C@H](OC(C)=O)[C@H]2C(=C)CC[C@@H]3O[C@@]3(C)CC[C@H]12
InChIInChI=1S/C23H30O6/c1-6-7-8-19(27-15(3)24)18-13-26-22(28-16(4)25)21-14(2)9-10-20-23(5,29-20)12-11-17(18)21/h7,13,17,19-22H,1-2,8-12H2,3-5H3/t17-,19?,20+,21+,22-,23+/m1/s1
InChIKeyAXCVWYLTRALNIP-KRZGZQLYSA-N
MW402.49 g/mol
LogP3.97
Rot. Bonds5

About [(1S,4S,6S,10R,11R)-14-(1-acetyloxypenta-3,4-dienyl)-4-methyl-9-methylidene-5,12-dioxatricyclo[8.4.0.04,6]tetradec-13-en-11-yl] acetate

[(1S,4S,6S,10R,11R)-14-(1-acetyloxypenta-3,4-dienyl)-4-methyl-9-methylidene-5,12-dioxatricyclo[8.4.0.04,6]tetradec-13-en-11-yl] acetate (PubChem CID 10092515) has the molecular formula C23H30O6 and a molecular weight of 402.49 g/mol. Its IUPAC name is [(1S,4S,6S,10R,11R)-14-(1-acetyloxypenta-3,4-dienyl)-4-methyl-9-methylidene-5,12-dioxatricyclo[8.4.0.04,6]tetradec-13-en-11-yl] acetate.

Molecular Properties

Compound Name[(1S,4S,6S,10R,11R)-14-(1-acetyloxypenta-3,4-dienyl)-4-methyl-9-methylidene-5,12-dioxatricyclo[8.4.0.04,6]tetradec-13-en-11-yl] acetate
PubChem CID10092515
Molecular FormulaC23H30O6
Molecular Weight402.49 g/mol
Exact Mass402.20
IUPAC Name[(1S,4S,6S,10R,11R)-14-(1-acetyloxypenta-3,4-dienyl)-4-methyl-9-methylidene-5,12-dioxatricyclo[8.4.0.04,6]tetradec-13-en-11-yl] acetate
SMILESC=C=CCC(OC(C)=O)C1=CO[C@H](OC(C)=O)[C@H]2C(=C)CC[C@@H]3O[C@@]3(C)CC[C@H]12
InChIInChI=1S/C23H30O6/c1-6-7-8-19(27-15(3)24)18-13-26-22(28-16(4)25)21-14(2)9-10-20-23(5,29-20)12-11-17(18)21/h7,13,17,19-22H,1-2,8-12H2,3-5H3/t17-,19?,20+,21+,22-,23+/m1/s1
InChIKeyAXCVWYLTRALNIP-KRZGZQLYSA-N
XLogP3.97
TPSA74.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.49
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 [(1S,4S,6S,10R,11R)-14-(1-acetyloxypenta-3,4-dienyl)-4-methyl-9-methylidene-5,12-dioxatricyclo[8.4.0.04,6]tetradec-13-en-11-yl] acetate?
The IUPAC name of [(1S,4S,6S,10R,11R)-14-(1-acetyloxypenta-3,4-dienyl)-4-methyl-9-methylidene-5,12-dioxatricyclo[8.4.0.04,6]tetradec-13-en-11-yl] acetate (CID 10092515) is [(1S,4S,6S,10R,11R)-14-(1-acetyloxypenta-3,4-dienyl)-4-methyl-9-methylidene-5,12-dioxatricyclo[8.4.0.04,6]tetradec-13-en-11-yl] acetate.
What is the SMILES notation for [(1S,4S,6S,10R,11R)-14-(1-acetyloxypenta-3,4-dienyl)-4-methyl-9-methylidene-5,12-dioxatricyclo[8.4.0.04,6]tetradec-13-en-11-yl] acetate?
The canonical SMILES for [(1S,4S,6S,10R,11R)-14-(1-acetyloxypenta-3,4-dienyl)-4-methyl-9-methylidene-5,12-dioxatricyclo[8.4.0.04,6]tetradec-13-en-11-yl] acetate is C=C=CCC(OC(C)=O)C1=CO[C@H](OC(C)=O)[C@H]2C(=C)CC[C@@H]3O[C@@]3(C)CC[C@H]12.
What is the InChIKey of [(1S,4S,6S,10R,11R)-14-(1-acetyloxypenta-3,4-dienyl)-4-methyl-9-methylidene-5,12-dioxatricyclo[8.4.0.04,6]tetradec-13-en-11-yl] acetate?
The InChIKey is AXCVWYLTRALNIP-KRZGZQLYSA-N. The full InChI is InChI=1S/C23H30O6/c1-6-7-8-19(27-15(3)24)18-13-26-22(28-16(4)25)21-14(2)9-10-20-23(5,29-20)12-11-17(18)21/h7,13,17,19-22H,1-2,8-12H2,3-5H3/t17-,19?,20+,21+,22-,23+/m1/s1.
What are the key properties of [(1S,4S,6S,10R,11R)-14-(1-acetyloxypenta-3,4-dienyl)-4-methyl-9-methylidene-5,12-dioxatricyclo[8.4.0.04,6]tetradec-13-en-11-yl] acetate?
[(1S,4S,6S,10R,11R)-14-(1-acetyloxypenta-3,4-dienyl)-4-methyl-9-methylidene-5,12-dioxatricyclo[8.4.0.04,6]tetradec-13-en-11-yl] acetate has a molecular weight of 402.49 g/mol, XLogP of 3.97, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4S,6S,10R,11R)-14-(1-acetyloxypenta-3,4-dienyl)-4-methyl-9-methylidene-5,12-dioxatricyclo[8.4.0.04,6]tetradec-13-en-11-yl] acetate is sourced from PubChem (CID 10092515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).