[(1R,3aR,7Z,7aR)-7-ethylidene-6-[(1S)-1,3,3-trimethylcyclohexyl]-3,3a,4,7a-tetrahydro-1H-2-benzofuran-1-yl] acetate

C21H32O3 — CID 15939646

IUPAC[(1R,3aR,7Z,7aR)-7-ethylidene-6-[(1S)-1,3,3-trimethylcyclohexyl]-3,3a,4,7a-tetrahydro-1H-2-benzofuran-1-yl] acetate
SMILESC/C=C1\C([C@@]2(C)CCCC(C)(C)C2)=CC[C@H]2CO[C@H](OC(C)=O)[C@@H]12
InChIInChI=1S/C21H32O3/c1-6-16-17(21(5)11-7-10-20(3,4)13-21)9-8-15-12-23-19(18(15)16)24-14(2)22/h6,9,15,18-19H,7-8,10-13H2,1-5H3/b16-6+/t15-,18+,19+,21-/m0/s1
InChIKeyPJDVTRLTGORAAO-HWTLHDALSA-N
MW332.48 g/mol
LogP5.02
Rot. Bonds2

About [(1R,3aR,7Z,7aR)-7-ethylidene-6-[(1S)-1,3,3-trimethylcyclohexyl]-3,3a,4,7a-tetrahydro-1H-2-benzofuran-1-yl] acetate

[(1R,3aR,7Z,7aR)-7-ethylidene-6-[(1S)-1,3,3-trimethylcyclohexyl]-3,3a,4,7a-tetrahydro-1H-2-benzofuran-1-yl] acetate (PubChem CID 15939646) has the molecular formula C21H32O3 and a molecular weight of 332.48 g/mol. Its IUPAC name is [(1R,3aR,7Z,7aR)-7-ethylidene-6-[(1S)-1,3,3-trimethylcyclohexyl]-3,3a,4,7a-tetrahydro-1H-2-benzofuran-1-yl] acetate.

Molecular Properties

Compound Name[(1R,3aR,7Z,7aR)-7-ethylidene-6-[(1S)-1,3,3-trimethylcyclohexyl]-3,3a,4,7a-tetrahydro-1H-2-benzofuran-1-yl] acetate
PubChem CID15939646
Molecular FormulaC21H32O3
Molecular Weight332.48 g/mol
Exact Mass332.24
IUPAC Name[(1R,3aR,7Z,7aR)-7-ethylidene-6-[(1S)-1,3,3-trimethylcyclohexyl]-3,3a,4,7a-tetrahydro-1H-2-benzofuran-1-yl] acetate
SMILESC/C=C1\C([C@@]2(C)CCCC(C)(C)C2)=CC[C@H]2CO[C@H](OC(C)=O)[C@@H]12
InChIInChI=1S/C21H32O3/c1-6-16-17(21(5)11-7-10-20(3,4)13-21)9-8-15-12-23-19(18(15)16)24-14(2)22/h6,9,15,18-19H,7-8,10-13H2,1-5H3/b16-6+/t15-,18+,19+,21-/m0/s1
InChIKeyPJDVTRLTGORAAO-HWTLHDALSA-N
XLogP5.02
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.48
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(1R,3aR,7Z,7aR)-7-ethylidene-6-[(1S)-1,3,3-trimethylcyclohexyl]-3,3a,4,7a-tetrahydro-1H-2-benzofuran-1-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,3aR,7Z,7aR)-7-ethylidene-6-[(1S)-1,3,3-trimethylcyclohexyl]-3,3a,4,7a-tetrahydro-1H-2-benzofuran-1-yl] acetate?
The IUPAC name of [(1R,3aR,7Z,7aR)-7-ethylidene-6-[(1S)-1,3,3-trimethylcyclohexyl]-3,3a,4,7a-tetrahydro-1H-2-benzofuran-1-yl] acetate (CID 15939646) is [(1R,3aR,7Z,7aR)-7-ethylidene-6-[(1S)-1,3,3-trimethylcyclohexyl]-3,3a,4,7a-tetrahydro-1H-2-benzofuran-1-yl] acetate.
What is the SMILES notation for [(1R,3aR,7Z,7aR)-7-ethylidene-6-[(1S)-1,3,3-trimethylcyclohexyl]-3,3a,4,7a-tetrahydro-1H-2-benzofuran-1-yl] acetate?
The canonical SMILES for [(1R,3aR,7Z,7aR)-7-ethylidene-6-[(1S)-1,3,3-trimethylcyclohexyl]-3,3a,4,7a-tetrahydro-1H-2-benzofuran-1-yl] acetate is C/C=C1\C([C@@]2(C)CCCC(C)(C)C2)=CC[C@H]2CO[C@H](OC(C)=O)[C@@H]12.
What is the InChIKey of [(1R,3aR,7Z,7aR)-7-ethylidene-6-[(1S)-1,3,3-trimethylcyclohexyl]-3,3a,4,7a-tetrahydro-1H-2-benzofuran-1-yl] acetate?
The InChIKey is PJDVTRLTGORAAO-HWTLHDALSA-N. The full InChI is InChI=1S/C21H32O3/c1-6-16-17(21(5)11-7-10-20(3,4)13-21)9-8-15-12-23-19(18(15)16)24-14(2)22/h6,9,15,18-19H,7-8,10-13H2,1-5H3/b16-6+/t15-,18+,19+,21-/m0/s1.
What are the key properties of [(1R,3aR,7Z,7aR)-7-ethylidene-6-[(1S)-1,3,3-trimethylcyclohexyl]-3,3a,4,7a-tetrahydro-1H-2-benzofuran-1-yl] acetate?
[(1R,3aR,7Z,7aR)-7-ethylidene-6-[(1S)-1,3,3-trimethylcyclohexyl]-3,3a,4,7a-tetrahydro-1H-2-benzofuran-1-yl] acetate has a molecular weight of 332.48 g/mol, XLogP of 5.02, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3aR,7Z,7aR)-7-ethylidene-6-[(1S)-1,3,3-trimethylcyclohexyl]-3,3a,4,7a-tetrahydro-1H-2-benzofuran-1-yl] acetate is sourced from PubChem (CID 15939646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).