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

C21H30O4 — CID 14190063

IUPAC[(1S,3aR,7Z,7aR)-7-ethylidene-3-oxo-6-[(1S)-1,3,3-trimethylcyclohexyl]-1,3a,4,7a-tetrahydro-2-benzofuran-1-yl] acetate
SMILESC/C=C1\C([C@@]2(C)CCCC(C)(C)C2)=CC[C@H]2C(=O)O[C@H](OC(C)=O)[C@@H]12
InChIInChI=1S/C21H30O4/c1-6-14-16(21(5)11-7-10-20(3,4)12-21)9-8-15-17(14)19(24-13(2)22)25-18(15)23/h6,9,15,17,19H,7-8,10-12H2,1-5H3/b14-6+/t15-,17+,19+,21+/m1/s1
InChIKeyYXPFTOMEKAXZPB-XLYUARLJSA-N
MW346.47 g/mol
LogP4.55
Rot. Bonds2

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

[(1S,3aR,7Z,7aR)-7-ethylidene-3-oxo-6-[(1S)-1,3,3-trimethylcyclohexyl]-1,3a,4,7a-tetrahydro-2-benzofuran-1-yl] acetate (PubChem CID 14190063) has the molecular formula C21H30O4 and a molecular weight of 346.47 g/mol. Its IUPAC name is [(1S,3aR,7Z,7aR)-7-ethylidene-3-oxo-6-[(1S)-1,3,3-trimethylcyclohexyl]-1,3a,4,7a-tetrahydro-2-benzofuran-1-yl] acetate.

Molecular Properties

Compound Name[(1S,3aR,7Z,7aR)-7-ethylidene-3-oxo-6-[(1S)-1,3,3-trimethylcyclohexyl]-1,3a,4,7a-tetrahydro-2-benzofuran-1-yl] acetate
PubChem CID14190063
Molecular FormulaC21H30O4
Molecular Weight346.47 g/mol
Exact Mass346.21
IUPAC Name[(1S,3aR,7Z,7aR)-7-ethylidene-3-oxo-6-[(1S)-1,3,3-trimethylcyclohexyl]-1,3a,4,7a-tetrahydro-2-benzofuran-1-yl] acetate
SMILESC/C=C1\C([C@@]2(C)CCCC(C)(C)C2)=CC[C@H]2C(=O)O[C@H](OC(C)=O)[C@@H]12
InChIInChI=1S/C21H30O4/c1-6-14-16(21(5)11-7-10-20(3,4)12-21)9-8-15-17(14)19(24-13(2)22)25-18(15)23/h6,9,15,17,19H,7-8,10-12H2,1-5H3/b14-6+/t15-,17+,19+,21+/m1/s1
InChIKeyYXPFTOMEKAXZPB-XLYUARLJSA-N
XLogP4.55
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Related Compounds

[(1S,3R,3aR,4Z,7aR)-3-acetyloxy-4-ethylidene-5-[(1S)-1,3,3-trimethylcyclohexyl]-3,3a,7,7a-tetrahydro-1H-2-benzofuran-1-yl] acetate
CID 21602349
LL-Z 1271alpha
CID 301929
[(1S,3S,9R)-9-methyl-10-oxo-7-[(1S)-1,3,3-trimethylcyclohexyl]-2,11-dioxatricyclo[6.3.1.04,12]dodeca-4,6-dien-3-yl] acetate
CID 156020198
[(1R,5aS,9aS,9bR)-6,6,9a-trimethyl-3-oxo-5,5a,7,8,9,9b-hexahydro-1H-benzo[g][2]benzofuran-1-yl] acetate
CID 10827493
gracilin A
CID 23425244
(1S,6R,9R,12S,16R)-6-methoxy-1,12-dimethyl-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,7-diene-4,11-dione
CID 10946648
[(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
1-ethoxy-6,6,9a-trimethyl-5,5a,7,8,9,9b-hexahydro-1H-benzo[e][2]benzofuran-3-one
CID 162917415
(1R,5aS,9aS,9bR)-1-ethoxy-6,6,9a-trimethyl-5,5a,7,8,9,9b-hexahydro-1H-benzo[e][2]benzofuran-3-one
CID 163193444
7-Methoxy-3a,10b-dimethyl-1,2,3,3aalpha,5aalpha,7,10bbeta,10calpha-octahydro-4H,9H-furo(2,3',4'
CID 99703
(7S,10bS,3aS)-7-Methoxy-10b,3a-dimethyl-1,2,3,5,7,8,10b,10c,3a,5a-decahydro-5,8-dioxaacephenanthrylene-4,9-dione
CID 500880
(2R)-2-[(3R,3aR,7aR)-3-methoxy-1-oxo-5-[(1S)-1,3,3-trimethylcyclohexyl]-3a,6,7,7a-tetrahydro-3H-2-benzofuran-4-yl]propanoic acid
CID 12085496

Frequently Asked Questions

What is the IUPAC name of [(1S,3aR,7Z,7aR)-7-ethylidene-3-oxo-6-[(1S)-1,3,3-trimethylcyclohexyl]-1,3a,4,7a-tetrahydro-2-benzofuran-1-yl] acetate?
The IUPAC name of [(1S,3aR,7Z,7aR)-7-ethylidene-3-oxo-6-[(1S)-1,3,3-trimethylcyclohexyl]-1,3a,4,7a-tetrahydro-2-benzofuran-1-yl] acetate (CID 14190063) is [(1S,3aR,7Z,7aR)-7-ethylidene-3-oxo-6-[(1S)-1,3,3-trimethylcyclohexyl]-1,3a,4,7a-tetrahydro-2-benzofuran-1-yl] acetate.
What is the SMILES notation for [(1S,3aR,7Z,7aR)-7-ethylidene-3-oxo-6-[(1S)-1,3,3-trimethylcyclohexyl]-1,3a,4,7a-tetrahydro-2-benzofuran-1-yl] acetate?
The canonical SMILES for [(1S,3aR,7Z,7aR)-7-ethylidene-3-oxo-6-[(1S)-1,3,3-trimethylcyclohexyl]-1,3a,4,7a-tetrahydro-2-benzofuran-1-yl] acetate is C/C=C1\C([C@@]2(C)CCCC(C)(C)C2)=CC[C@H]2C(=O)O[C@H](OC(C)=O)[C@@H]12.
What is the InChIKey of [(1S,3aR,7Z,7aR)-7-ethylidene-3-oxo-6-[(1S)-1,3,3-trimethylcyclohexyl]-1,3a,4,7a-tetrahydro-2-benzofuran-1-yl] acetate?
The InChIKey is YXPFTOMEKAXZPB-XLYUARLJSA-N. The full InChI is InChI=1S/C21H30O4/c1-6-14-16(21(5)11-7-10-20(3,4)12-21)9-8-15-17(14)19(24-13(2)22)25-18(15)23/h6,9,15,17,19H,7-8,10-12H2,1-5H3/b14-6+/t15-,17+,19+,21+/m1/s1.
What are the key properties of [(1S,3aR,7Z,7aR)-7-ethylidene-3-oxo-6-[(1S)-1,3,3-trimethylcyclohexyl]-1,3a,4,7a-tetrahydro-2-benzofuran-1-yl] acetate?
[(1S,3aR,7Z,7aR)-7-ethylidene-3-oxo-6-[(1S)-1,3,3-trimethylcyclohexyl]-1,3a,4,7a-tetrahydro-2-benzofuran-1-yl] acetate has a molecular weight of 346.47 g/mol, XLogP of 4.55, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3aR,7Z,7aR)-7-ethylidene-3-oxo-6-[(1S)-1,3,3-trimethylcyclohexyl]-1,3a,4,7a-tetrahydro-2-benzofuran-1-yl] acetate is sourced from PubChem (CID 14190063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).