[(1S,3R,3aR,4Z,7aR)-3-acetyloxy-4-ethylidene-5-(1,3,3-trimethylcyclohexyl)-3,3a,7,7a-tetrahydro-1H-2-benzofuran-1-yl] acetate

C23H34O5 — CID 23425244

IUPAC[(1S,3R,3aR,4Z,7aR)-3-acetyloxy-4-ethylidene-5-(1,3,3-trimethylcyclohexyl)-3,3a,7,7a-tetrahydro-1H-2-benzofuran-1-yl] acetate
SMILESC/C=C1\C(C2(C)CCCC(C)(C)C2)=CC[C@H]2[C@H](OC(C)=O)O[C@H](OC(C)=O)[C@@H]12
InChIInChI=1S/C23H34O5/c1-7-16-18(23(6)12-8-11-22(4,5)13-23)10-9-17-19(16)21(27-15(3)25)28-20(17)26-14(2)24/h7,10,17,19-21H,8-9,11-13H2,1-6H3/b16-7+/t17-,19+,20-,21+,23?/m1/s1
InChIKeyAPJJJQRQXHYHMQ-VOGOUGRGSA-N
MW390.52 g/mol
LogP4.91
Rot. Bonds3

About [(1S,3R,3aR,4Z,7aR)-3-acetyloxy-4-ethylidene-5-(1,3,3-trimethylcyclohexyl)-3,3a,7,7a-tetrahydro-1H-2-benzofuran-1-yl] acetate

[(1S,3R,3aR,4Z,7aR)-3-acetyloxy-4-ethylidene-5-(1,3,3-trimethylcyclohexyl)-3,3a,7,7a-tetrahydro-1H-2-benzofuran-1-yl] acetate (PubChem CID 23425244) has the molecular formula C23H34O5 and a molecular weight of 390.52 g/mol. Its IUPAC name is [(1S,3R,3aR,4Z,7aR)-3-acetyloxy-4-ethylidene-5-(1,3,3-trimethylcyclohexyl)-3,3a,7,7a-tetrahydro-1H-2-benzofuran-1-yl] acetate.

Molecular Properties

Compound Name[(1S,3R,3aR,4Z,7aR)-3-acetyloxy-4-ethylidene-5-(1,3,3-trimethylcyclohexyl)-3,3a,7,7a-tetrahydro-1H-2-benzofuran-1-yl] acetate
PubChem CID23425244
Molecular FormulaC23H34O5
Molecular Weight390.52 g/mol
Exact Mass390.24
IUPAC Name[(1S,3R,3aR,4Z,7aR)-3-acetyloxy-4-ethylidene-5-(1,3,3-trimethylcyclohexyl)-3,3a,7,7a-tetrahydro-1H-2-benzofuran-1-yl] acetate
SMILESC/C=C1\C(C2(C)CCCC(C)(C)C2)=CC[C@H]2[C@H](OC(C)=O)O[C@H](OC(C)=O)[C@@H]12
InChIInChI=1S/C23H34O5/c1-7-16-18(23(6)12-8-11-22(4,5)13-23)10-9-17-19(16)21(27-15(3)25)28-20(17)26-14(2)24/h7,10,17,19-21H,8-9,11-13H2,1-6H3/b16-7+/t17-,19+,20-,21+,23?/m1/s1
InChIKeyAPJJJQRQXHYHMQ-VOGOUGRGSA-N
XLogP4.91
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.52
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(1S,3R,3aR,4Z,7aR)-3-acetyloxy-4-ethylidene-5-(1,3,3-trimethylcyclohexyl)-3,3a,7,7a-tetrahydro-1H-2-benzofuran-1-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,3R,3aR,4Z,7aR)-3-acetyloxy-4-ethylidene-5-(1,3,3-trimethylcyclohexyl)-3,3a,7,7a-tetrahydro-1H-2-benzofuran-1-yl] acetate?
The IUPAC name of [(1S,3R,3aR,4Z,7aR)-3-acetyloxy-4-ethylidene-5-(1,3,3-trimethylcyclohexyl)-3,3a,7,7a-tetrahydro-1H-2-benzofuran-1-yl] acetate (CID 23425244) is [(1S,3R,3aR,4Z,7aR)-3-acetyloxy-4-ethylidene-5-(1,3,3-trimethylcyclohexyl)-3,3a,7,7a-tetrahydro-1H-2-benzofuran-1-yl] acetate.
What is the SMILES notation for [(1S,3R,3aR,4Z,7aR)-3-acetyloxy-4-ethylidene-5-(1,3,3-trimethylcyclohexyl)-3,3a,7,7a-tetrahydro-1H-2-benzofuran-1-yl] acetate?
The canonical SMILES for [(1S,3R,3aR,4Z,7aR)-3-acetyloxy-4-ethylidene-5-(1,3,3-trimethylcyclohexyl)-3,3a,7,7a-tetrahydro-1H-2-benzofuran-1-yl] acetate is C/C=C1\C(C2(C)CCCC(C)(C)C2)=CC[C@H]2[C@H](OC(C)=O)O[C@H](OC(C)=O)[C@@H]12.
What is the InChIKey of [(1S,3R,3aR,4Z,7aR)-3-acetyloxy-4-ethylidene-5-(1,3,3-trimethylcyclohexyl)-3,3a,7,7a-tetrahydro-1H-2-benzofuran-1-yl] acetate?
The InChIKey is APJJJQRQXHYHMQ-VOGOUGRGSA-N. The full InChI is InChI=1S/C23H34O5/c1-7-16-18(23(6)12-8-11-22(4,5)13-23)10-9-17-19(16)21(27-15(3)25)28-20(17)26-14(2)24/h7,10,17,19-21H,8-9,11-13H2,1-6H3/b16-7+/t17-,19+,20-,21+,23?/m1/s1.
What are the key properties of [(1S,3R,3aR,4Z,7aR)-3-acetyloxy-4-ethylidene-5-(1,3,3-trimethylcyclohexyl)-3,3a,7,7a-tetrahydro-1H-2-benzofuran-1-yl] acetate?
[(1S,3R,3aR,4Z,7aR)-3-acetyloxy-4-ethylidene-5-(1,3,3-trimethylcyclohexyl)-3,3a,7,7a-tetrahydro-1H-2-benzofuran-1-yl] acetate has a molecular weight of 390.52 g/mol, XLogP of 4.91, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R,3aR,4Z,7aR)-3-acetyloxy-4-ethylidene-5-(1,3,3-trimethylcyclohexyl)-3,3a,7,7a-tetrahydro-1H-2-benzofuran-1-yl] acetate is sourced from PubChem (CID 23425244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).