3-ethenyl-11b-hydroxy-3,8,8-trimethyl-2,9,10,11-tetrahydro-1H-benzo[d][2]benzoxepine-5,7-dione

C19H24O4 — CID 75412004

IUPAC3-ethenyl-11b-hydroxy-3,8,8-trimethyl-2,9,10,11-tetrahydro-1H-benzo[d][2]benzoxepine-5,7-dione
SMILESC=CC1(C)C=C2C(=O)OC(=O)C3=C(CCCC3(C)C)C2(O)CC1
InChIInChI=1S/C19H24O4/c1-5-18(4)9-10-19(22)12-7-6-8-17(2,3)14(12)16(21)23-15(20)13(19)11-18/h5,11,22H,1,6-10H2,2-4H3
InChIKeySPAOQMDWHWSIOV-UHFFFAOYSA-N
MW316.40 g/mol
LogP3.22
Rot. Bonds1

About 3-ethenyl-11b-hydroxy-3,8,8-trimethyl-2,9,10,11-tetrahydro-1H-benzo[d][2]benzoxepine-5,7-dione

3-ethenyl-11b-hydroxy-3,8,8-trimethyl-2,9,10,11-tetrahydro-1H-benzo[d][2]benzoxepine-5,7-dione (PubChem CID 75412004) has the molecular formula C19H24O4 and a molecular weight of 316.40 g/mol. Its IUPAC name is 3-ethenyl-11b-hydroxy-3,8,8-trimethyl-2,9,10,11-tetrahydro-1H-benzo[d][2]benzoxepine-5,7-dione.

Molecular Properties

Compound Name3-ethenyl-11b-hydroxy-3,8,8-trimethyl-2,9,10,11-tetrahydro-1H-benzo[d][2]benzoxepine-5,7-dione
PubChem CID75412004
Molecular FormulaC19H24O4
Molecular Weight316.40 g/mol
Exact Mass316.17
IUPAC Name3-ethenyl-11b-hydroxy-3,8,8-trimethyl-2,9,10,11-tetrahydro-1H-benzo[d][2]benzoxepine-5,7-dione
SMILESC=CC1(C)C=C2C(=O)OC(=O)C3=C(CCCC3(C)C)C2(O)CC1
InChIInChI=1S/C19H24O4/c1-5-18(4)9-10-19(22)12-7-6-8-17(2,3)14(12)16(21)23-15(20)13(19)11-18/h5,11,22H,1,6-10H2,2-4H3
InChIKeySPAOQMDWHWSIOV-UHFFFAOYSA-N
XLogP3.22
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-ethenyl-11b-hydroxy-3,8,8-trimethyl-2,9,10,11-tetrahydro-1H-benzo[d][2]benzoxepine-5,7-dione?
The IUPAC name of 3-ethenyl-11b-hydroxy-3,8,8-trimethyl-2,9,10,11-tetrahydro-1H-benzo[d][2]benzoxepine-5,7-dione (CID 75412004) is 3-ethenyl-11b-hydroxy-3,8,8-trimethyl-2,9,10,11-tetrahydro-1H-benzo[d][2]benzoxepine-5,7-dione.
What is the SMILES notation for 3-ethenyl-11b-hydroxy-3,8,8-trimethyl-2,9,10,11-tetrahydro-1H-benzo[d][2]benzoxepine-5,7-dione?
The canonical SMILES for 3-ethenyl-11b-hydroxy-3,8,8-trimethyl-2,9,10,11-tetrahydro-1H-benzo[d][2]benzoxepine-5,7-dione is C=CC1(C)C=C2C(=O)OC(=O)C3=C(CCCC3(C)C)C2(O)CC1.
What is the InChIKey of 3-ethenyl-11b-hydroxy-3,8,8-trimethyl-2,9,10,11-tetrahydro-1H-benzo[d][2]benzoxepine-5,7-dione?
The InChIKey is SPAOQMDWHWSIOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24O4/c1-5-18(4)9-10-19(22)12-7-6-8-17(2,3)14(12)16(21)23-15(20)13(19)11-18/h5,11,22H,1,6-10H2,2-4H3.
What are the key properties of 3-ethenyl-11b-hydroxy-3,8,8-trimethyl-2,9,10,11-tetrahydro-1H-benzo[d][2]benzoxepine-5,7-dione?
3-ethenyl-11b-hydroxy-3,8,8-trimethyl-2,9,10,11-tetrahydro-1H-benzo[d][2]benzoxepine-5,7-dione has a molecular weight of 316.40 g/mol, XLogP of 3.22, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethenyl-11b-hydroxy-3,8,8-trimethyl-2,9,10,11-tetrahydro-1H-benzo[d][2]benzoxepine-5,7-dione is sourced from PubChem (CID 75412004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).