(3aS,7Z,7aS)-7-ethylidene-6-[(1R)-1,3,3-trimethylcyclohexyl]-3,3a,4,7a-tetrahydro-2-benzofuran-1-one

C19H28O2 — CID 162992325

IUPAC(3aS,7Z,7aS)-7-ethylidene-6-[(1R)-1,3,3-trimethylcyclohexyl]-3,3a,4,7a-tetrahydro-2-benzofuran-1-one
SMILESC/C=C1\C([C@]2(C)CCCC(C)(C)C2)=CC[C@@H]2COC(=O)[C@H]12
InChIInChI=1S/C19H28O2/c1-5-14-15(8-7-13-11-21-17(20)16(13)14)19(4)10-6-9-18(2,3)12-19/h5,8,13,16H,6-7,9-12H2,1-4H3/b14-5+/t13-,16+,19-/m1/s1
InChIKeyJYGCZJWYAJTITQ-DODVQYCISA-N
MW288.43 g/mol
LogP4.66
Rot. Bonds1

About (3aS,7Z,7aS)-7-ethylidene-6-[(1R)-1,3,3-trimethylcyclohexyl]-3,3a,4,7a-tetrahydro-2-benzofuran-1-one

(3aS,7Z,7aS)-7-ethylidene-6-[(1R)-1,3,3-trimethylcyclohexyl]-3,3a,4,7a-tetrahydro-2-benzofuran-1-one (PubChem CID 162992325) has the molecular formula C19H28O2 and a molecular weight of 288.43 g/mol. Its IUPAC name is (3aS,7Z,7aS)-7-ethylidene-6-[(1R)-1,3,3-trimethylcyclohexyl]-3,3a,4,7a-tetrahydro-2-benzofuran-1-one.

Molecular Properties

Compound Name(3aS,7Z,7aS)-7-ethylidene-6-[(1R)-1,3,3-trimethylcyclohexyl]-3,3a,4,7a-tetrahydro-2-benzofuran-1-one
PubChem CID162992325
Molecular FormulaC19H28O2
Molecular Weight288.43 g/mol
Exact Mass288.21
IUPAC Name(3aS,7Z,7aS)-7-ethylidene-6-[(1R)-1,3,3-trimethylcyclohexyl]-3,3a,4,7a-tetrahydro-2-benzofuran-1-one
SMILESC/C=C1\C([C@]2(C)CCCC(C)(C)C2)=CC[C@@H]2COC(=O)[C@H]12
InChIInChI=1S/C19H28O2/c1-5-14-15(8-7-13-11-21-17(20)16(13)14)19(4)10-6-9-18(2,3)12-19/h5,8,13,16H,6-7,9-12H2,1-4H3/b14-5+/t13-,16+,19-/m1/s1
InChIKeyJYGCZJWYAJTITQ-DODVQYCISA-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

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Frequently Asked Questions

What is the IUPAC name of (3aS,7Z,7aS)-7-ethylidene-6-[(1R)-1,3,3-trimethylcyclohexyl]-3,3a,4,7a-tetrahydro-2-benzofuran-1-one?
The IUPAC name of (3aS,7Z,7aS)-7-ethylidene-6-[(1R)-1,3,3-trimethylcyclohexyl]-3,3a,4,7a-tetrahydro-2-benzofuran-1-one (CID 162992325) is (3aS,7Z,7aS)-7-ethylidene-6-[(1R)-1,3,3-trimethylcyclohexyl]-3,3a,4,7a-tetrahydro-2-benzofuran-1-one.
What is the SMILES notation for (3aS,7Z,7aS)-7-ethylidene-6-[(1R)-1,3,3-trimethylcyclohexyl]-3,3a,4,7a-tetrahydro-2-benzofuran-1-one?
The canonical SMILES for (3aS,7Z,7aS)-7-ethylidene-6-[(1R)-1,3,3-trimethylcyclohexyl]-3,3a,4,7a-tetrahydro-2-benzofuran-1-one is C/C=C1\C([C@]2(C)CCCC(C)(C)C2)=CC[C@@H]2COC(=O)[C@H]12.
What is the InChIKey of (3aS,7Z,7aS)-7-ethylidene-6-[(1R)-1,3,3-trimethylcyclohexyl]-3,3a,4,7a-tetrahydro-2-benzofuran-1-one?
The InChIKey is JYGCZJWYAJTITQ-DODVQYCISA-N. The full InChI is InChI=1S/C19H28O2/c1-5-14-15(8-7-13-11-21-17(20)16(13)14)19(4)10-6-9-18(2,3)12-19/h5,8,13,16H,6-7,9-12H2,1-4H3/b14-5+/t13-,16+,19-/m1/s1.
What are the key properties of (3aS,7Z,7aS)-7-ethylidene-6-[(1R)-1,3,3-trimethylcyclohexyl]-3,3a,4,7a-tetrahydro-2-benzofuran-1-one?
(3aS,7Z,7aS)-7-ethylidene-6-[(1R)-1,3,3-trimethylcyclohexyl]-3,3a,4,7a-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 (3aS,7Z,7aS)-7-ethylidene-6-[(1R)-1,3,3-trimethylcyclohexyl]-3,3a,4,7a-tetrahydro-2-benzofuran-1-one is sourced from PubChem (CID 162992325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).