(3aR,4Z,7aR)-4-ethylidene-5-[(1S)-1,3,3-trimethylcyclohexyl]-3,3a,7,7a-tetrahydro-2-benzofuran-1-one

C19H28O2 — CID 163109822

IUPAC(3aR,4Z,7aR)-4-ethylidene-5-[(1S)-1,3,3-trimethylcyclohexyl]-3,3a,7,7a-tetrahydro-2-benzofuran-1-one
SMILESC/C=C1\C([C@@]2(C)CCCC(C)(C)C2)=CC[C@H]2C(=O)OC[C@@H]12
InChIInChI=1S/C19H28O2/c1-5-13-15-11-21-17(20)14(15)7-8-16(13)19(4)10-6-9-18(2,3)12-19/h5,8,14-15H,6-7,9-12H2,1-4H3/b13-5-/t14-,15+,19+/m1/s1
InChIKeyIRRQWUGRWFZORI-NPXWZVJESA-N
MW288.43 g/mol
LogP4.66
Rot. Bonds1

About (3aR,4Z,7aR)-4-ethylidene-5-[(1S)-1,3,3-trimethylcyclohexyl]-3,3a,7,7a-tetrahydro-2-benzofuran-1-one

(3aR,4Z,7aR)-4-ethylidene-5-[(1S)-1,3,3-trimethylcyclohexyl]-3,3a,7,7a-tetrahydro-2-benzofuran-1-one (PubChem CID 163109822) has the molecular formula C19H28O2 and a molecular weight of 288.43 g/mol. Its IUPAC name is (3aR,4Z,7aR)-4-ethylidene-5-[(1S)-1,3,3-trimethylcyclohexyl]-3,3a,7,7a-tetrahydro-2-benzofuran-1-one.

Molecular Properties

Compound Name(3aR,4Z,7aR)-4-ethylidene-5-[(1S)-1,3,3-trimethylcyclohexyl]-3,3a,7,7a-tetrahydro-2-benzofuran-1-one
PubChem CID163109822
Molecular FormulaC19H28O2
Molecular Weight288.43 g/mol
Exact Mass288.21
IUPAC Name(3aR,4Z,7aR)-4-ethylidene-5-[(1S)-1,3,3-trimethylcyclohexyl]-3,3a,7,7a-tetrahydro-2-benzofuran-1-one
SMILESC/C=C1\C([C@@]2(C)CCCC(C)(C)C2)=CC[C@H]2C(=O)OC[C@@H]12
InChIInChI=1S/C19H28O2/c1-5-13-15-11-21-17(20)14(15)7-8-16(13)19(4)10-6-9-18(2,3)12-19/h5,8,14-15H,6-7,9-12H2,1-4H3/b13-5-/t14-,15+,19+/m1/s1
InChIKeyIRRQWUGRWFZORI-NPXWZVJESA-N
XLogP4.66
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.43
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (3aR,4Z,7aR)-4-ethylidene-5-[(1S)-1,3,3-trimethylcyclohexyl]-3,3a,7,7a-tetrahydro-2-benzofuran-1-one with MolForge

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Related Compounds

Methyl Abietate
CID 173058
Ethyl abietate
CID 61182
Drimenin
CID 442202
Cinnamolide
CID 12303261
Methyl abieta-7,13-dien-18-oate
CID 516981
Oblongolide
CID 176630
Dihydroalantolactone
CID 10633476
Naphtho(2,3-b)furan-2(3H)-one, 3a,4,4a,8a,9,9a-hexahydro-3,5,8a-trimethyl-, (3S-(3alpha,3abeta,4abeta,8aalpha,9abeta))-
CID 155586
3,5,8a-Trimethyl-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 13769915
(3S,3aS,5aR,9aR,9bS)-3,5a,9-trimethyl-3,3a,4,5,6,7,9a,9b-octahydrobenzo[g][1]benzofuran-2-one
CID 10900577
(1R,4S,8R,9S,12R)-4,8-dimethyl-10-methylidene-9-[(2E)-3-methylpenta-2,4-dienyl]-2-oxatricyclo[6.3.1.04,12]dodecan-3-one
CID 10733005
(3R,3aR,5R,6S,8aR,9aR)-6-hydroxy-3,5,8a-trimethyl-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 71719414

Frequently Asked Questions

What is the IUPAC name of (3aR,4Z,7aR)-4-ethylidene-5-[(1S)-1,3,3-trimethylcyclohexyl]-3,3a,7,7a-tetrahydro-2-benzofuran-1-one?
The IUPAC name of (3aR,4Z,7aR)-4-ethylidene-5-[(1S)-1,3,3-trimethylcyclohexyl]-3,3a,7,7a-tetrahydro-2-benzofuran-1-one (CID 163109822) is (3aR,4Z,7aR)-4-ethylidene-5-[(1S)-1,3,3-trimethylcyclohexyl]-3,3a,7,7a-tetrahydro-2-benzofuran-1-one.
What is the SMILES notation for (3aR,4Z,7aR)-4-ethylidene-5-[(1S)-1,3,3-trimethylcyclohexyl]-3,3a,7,7a-tetrahydro-2-benzofuran-1-one?
The canonical SMILES for (3aR,4Z,7aR)-4-ethylidene-5-[(1S)-1,3,3-trimethylcyclohexyl]-3,3a,7,7a-tetrahydro-2-benzofuran-1-one is C/C=C1\C([C@@]2(C)CCCC(C)(C)C2)=CC[C@H]2C(=O)OC[C@@H]12.
What is the InChIKey of (3aR,4Z,7aR)-4-ethylidene-5-[(1S)-1,3,3-trimethylcyclohexyl]-3,3a,7,7a-tetrahydro-2-benzofuran-1-one?
The InChIKey is IRRQWUGRWFZORI-NPXWZVJESA-N. The full InChI is InChI=1S/C19H28O2/c1-5-13-15-11-21-17(20)14(15)7-8-16(13)19(4)10-6-9-18(2,3)12-19/h5,8,14-15H,6-7,9-12H2,1-4H3/b13-5-/t14-,15+,19+/m1/s1.
What are the key properties of (3aR,4Z,7aR)-4-ethylidene-5-[(1S)-1,3,3-trimethylcyclohexyl]-3,3a,7,7a-tetrahydro-2-benzofuran-1-one?
(3aR,4Z,7aR)-4-ethylidene-5-[(1S)-1,3,3-trimethylcyclohexyl]-3,3a,7,7a-tetrahydro-2-benzofuran-1-one has a molecular weight of 288.43 g/mol, XLogP of 4.66, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4Z,7aR)-4-ethylidene-5-[(1S)-1,3,3-trimethylcyclohexyl]-3,3a,7,7a-tetrahydro-2-benzofuran-1-one is sourced from PubChem (CID 163109822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).