(1S,3aR,6R,7Z,7aR)-7-ethylidene-1-hydroxy-6-[(1S)-1,3,3-trimethylcyclohexyl]-3,3a,4,7a-tetrahydro-1H-2-benzofuran-5-one

C19H30O3 — CID 23426617

IUPAC(1S,3aR,6R,7Z,7aR)-7-ethylidene-1-hydroxy-6-[(1S)-1,3,3-trimethylcyclohexyl]-3,3a,4,7a-tetrahydro-1H-2-benzofuran-5-one
SMILESC/C=C1/[C@H]2[C@H](CO[C@@H]2O)CC(=O)[C@@H]1[C@@]1(C)CCCC(C)(C)C1
InChIInChI=1S/C19H30O3/c1-5-13-15-12(10-22-17(15)21)9-14(20)16(13)19(4)8-6-7-18(2,3)11-19/h5,12,15-17,21H,6-11H2,1-4H3/b13-5-/t12-,15+,16+,17-,19-/m0/s1
InChIKeyRPHDRFPSWHBWIN-BVJOOIOFSA-N
MW306.45 g/mol
LogP3.71
Rot. Bonds1

About (1S,3aR,6R,7Z,7aR)-7-ethylidene-1-hydroxy-6-[(1S)-1,3,3-trimethylcyclohexyl]-3,3a,4,7a-tetrahydro-1H-2-benzofuran-5-one

(1S,3aR,6R,7Z,7aR)-7-ethylidene-1-hydroxy-6-[(1S)-1,3,3-trimethylcyclohexyl]-3,3a,4,7a-tetrahydro-1H-2-benzofuran-5-one (PubChem CID 23426617) has the molecular formula C19H30O3 and a molecular weight of 306.45 g/mol. Its IUPAC name is (1S,3aR,6R,7Z,7aR)-7-ethylidene-1-hydroxy-6-[(1S)-1,3,3-trimethylcyclohexyl]-3,3a,4,7a-tetrahydro-1H-2-benzofuran-5-one.

Molecular Properties

Compound Name(1S,3aR,6R,7Z,7aR)-7-ethylidene-1-hydroxy-6-[(1S)-1,3,3-trimethylcyclohexyl]-3,3a,4,7a-tetrahydro-1H-2-benzofuran-5-one
PubChem CID23426617
Molecular FormulaC19H30O3
Molecular Weight306.45 g/mol
Exact Mass306.22
IUPAC Name(1S,3aR,6R,7Z,7aR)-7-ethylidene-1-hydroxy-6-[(1S)-1,3,3-trimethylcyclohexyl]-3,3a,4,7a-tetrahydro-1H-2-benzofuran-5-one
SMILESC/C=C1/[C@H]2[C@H](CO[C@@H]2O)CC(=O)[C@@H]1[C@@]1(C)CCCC(C)(C)C1
InChIInChI=1S/C19H30O3/c1-5-13-15-12(10-22-17(15)21)9-14(20)16(13)19(4)8-6-7-18(2,3)11-19/h5,12,15-17,21H,6-11H2,1-4H3/b13-5-/t12-,15+,16+,17-,19-/m0/s1
InChIKeyRPHDRFPSWHBWIN-BVJOOIOFSA-N
XLogP3.71
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.45
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,3aR,6R,7Z,7aR)-7-ethylidene-1-hydroxy-6-[(1S)-1,3,3-trimethylcyclohexyl]-3,3a,4,7a-tetrahydro-1H-2-benzofuran-5-one?
The IUPAC name of (1S,3aR,6R,7Z,7aR)-7-ethylidene-1-hydroxy-6-[(1S)-1,3,3-trimethylcyclohexyl]-3,3a,4,7a-tetrahydro-1H-2-benzofuran-5-one (CID 23426617) is (1S,3aR,6R,7Z,7aR)-7-ethylidene-1-hydroxy-6-[(1S)-1,3,3-trimethylcyclohexyl]-3,3a,4,7a-tetrahydro-1H-2-benzofuran-5-one.
What is the SMILES notation for (1S,3aR,6R,7Z,7aR)-7-ethylidene-1-hydroxy-6-[(1S)-1,3,3-trimethylcyclohexyl]-3,3a,4,7a-tetrahydro-1H-2-benzofuran-5-one?
The canonical SMILES for (1S,3aR,6R,7Z,7aR)-7-ethylidene-1-hydroxy-6-[(1S)-1,3,3-trimethylcyclohexyl]-3,3a,4,7a-tetrahydro-1H-2-benzofuran-5-one is C/C=C1/[C@H]2[C@H](CO[C@@H]2O)CC(=O)[C@@H]1[C@@]1(C)CCCC(C)(C)C1.
What is the InChIKey of (1S,3aR,6R,7Z,7aR)-7-ethylidene-1-hydroxy-6-[(1S)-1,3,3-trimethylcyclohexyl]-3,3a,4,7a-tetrahydro-1H-2-benzofuran-5-one?
The InChIKey is RPHDRFPSWHBWIN-BVJOOIOFSA-N. The full InChI is InChI=1S/C19H30O3/c1-5-13-15-12(10-22-17(15)21)9-14(20)16(13)19(4)8-6-7-18(2,3)11-19/h5,12,15-17,21H,6-11H2,1-4H3/b13-5-/t12-,15+,16+,17-,19-/m0/s1.
What are the key properties of (1S,3aR,6R,7Z,7aR)-7-ethylidene-1-hydroxy-6-[(1S)-1,3,3-trimethylcyclohexyl]-3,3a,4,7a-tetrahydro-1H-2-benzofuran-5-one?
(1S,3aR,6R,7Z,7aR)-7-ethylidene-1-hydroxy-6-[(1S)-1,3,3-trimethylcyclohexyl]-3,3a,4,7a-tetrahydro-1H-2-benzofuran-5-one has a molecular weight of 306.45 g/mol, XLogP of 3.71, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3aR,6R,7Z,7aR)-7-ethylidene-1-hydroxy-6-[(1S)-1,3,3-trimethylcyclohexyl]-3,3a,4,7a-tetrahydro-1H-2-benzofuran-5-one is sourced from PubChem (CID 23426617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).