(E)-1-[(2R,4aR,7R,8aR)-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3]oxathiin-2-yl]-3-phenylprop-2-en-1-one

C20H26O2S — CID 10336778

IUPAC(E)-1-[(2R,4aR,7R,8aR)-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3]oxathiin-2-yl]-3-phenylprop-2-en-1-one
SMILESC[C@@H]1CC[C@@H]2[C@@H](C1)O[C@@H](C(=O)/C=C/c1ccccc1)SC2(C)C
InChIInChI=1S/C20H26O2S/c1-14-9-11-16-18(13-14)22-19(23-20(16,2)3)17(21)12-10-15-7-5-4-6-8-15/h4-8,10,12,14,16,18-19H,9,11,13H2,1-3H3/b12-10+/t14-,16-,18-,19-/m1/s1
InChIKeyBFIMVOZTTYFJSU-HGJLXKJRSA-N
MW330.49 g/mol
LogP4.94
Rot. Bonds3

About (E)-1-[(2R,4aR,7R,8aR)-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3]oxathiin-2-yl]-3-phenylprop-2-en-1-one

(E)-1-[(2R,4aR,7R,8aR)-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3]oxathiin-2-yl]-3-phenylprop-2-en-1-one (PubChem CID 10336778) has the molecular formula C20H26O2S and a molecular weight of 330.49 g/mol. Its IUPAC name is (E)-1-[(2R,4aR,7R,8aR)-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3]oxathiin-2-yl]-3-phenylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[(2R,4aR,7R,8aR)-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3]oxathiin-2-yl]-3-phenylprop-2-en-1-one
PubChem CID10336778
Molecular FormulaC20H26O2S
Molecular Weight330.49 g/mol
Exact Mass330.17
IUPAC Name(E)-1-[(2R,4aR,7R,8aR)-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3]oxathiin-2-yl]-3-phenylprop-2-en-1-one
SMILESC[C@@H]1CC[C@@H]2[C@@H](C1)O[C@@H](C(=O)/C=C/c1ccccc1)SC2(C)C
InChIInChI=1S/C20H26O2S/c1-14-9-11-16-18(13-14)22-19(23-20(16,2)3)17(21)12-10-15-7-5-4-6-8-15/h4-8,10,12,14,16,18-19H,9,11,13H2,1-3H3/b12-10+/t14-,16-,18-,19-/m1/s1
InChIKeyBFIMVOZTTYFJSU-HGJLXKJRSA-N
XLogP4.94
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.49
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-1-[(2R,4aR,7R,8aR)-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3]oxathiin-2-yl]-3-phenylprop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-1-[(2R,4aR,7R,8aR)-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3]oxathiin-2-yl]-3-phenylprop-2-en-1-one?
The IUPAC name of (E)-1-[(2R,4aR,7R,8aR)-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3]oxathiin-2-yl]-3-phenylprop-2-en-1-one (CID 10336778) is (E)-1-[(2R,4aR,7R,8aR)-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3]oxathiin-2-yl]-3-phenylprop-2-en-1-one.
What is the SMILES notation for (E)-1-[(2R,4aR,7R,8aR)-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3]oxathiin-2-yl]-3-phenylprop-2-en-1-one?
The canonical SMILES for (E)-1-[(2R,4aR,7R,8aR)-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3]oxathiin-2-yl]-3-phenylprop-2-en-1-one is C[C@@H]1CC[C@@H]2[C@@H](C1)O[C@@H](C(=O)/C=C/c1ccccc1)SC2(C)C.
What is the InChIKey of (E)-1-[(2R,4aR,7R,8aR)-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3]oxathiin-2-yl]-3-phenylprop-2-en-1-one?
The InChIKey is BFIMVOZTTYFJSU-HGJLXKJRSA-N. The full InChI is InChI=1S/C20H26O2S/c1-14-9-11-16-18(13-14)22-19(23-20(16,2)3)17(21)12-10-15-7-5-4-6-8-15/h4-8,10,12,14,16,18-19H,9,11,13H2,1-3H3/b12-10+/t14-,16-,18-,19-/m1/s1.
What are the key properties of (E)-1-[(2R,4aR,7R,8aR)-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3]oxathiin-2-yl]-3-phenylprop-2-en-1-one?
(E)-1-[(2R,4aR,7R,8aR)-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3]oxathiin-2-yl]-3-phenylprop-2-en-1-one has a molecular weight of 330.49 g/mol, XLogP of 4.94, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[(2R,4aR,7R,8aR)-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3]oxathiin-2-yl]-3-phenylprop-2-en-1-one is sourced from PubChem (CID 10336778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).