(3R,4aR,8aS)-4a,6-dimethyl-3-phenyl-1,3,4,5,8,8a-hexahydroisochromene

C17H22O — CID 102496524

IUPAC(3R,4aR,8aS)-4a,6-dimethyl-3-phenyl-1,3,4,5,8,8a-hexahydroisochromene
SMILESCC1=CC[C@@H]2CO[C@@H](c3ccccc3)C[C@@]2(C)C1
InChIInChI=1S/C17H22O/c1-13-8-9-15-12-18-16(11-17(15,2)10-13)14-6-4-3-5-7-14/h3-8,15-16H,9-12H2,1-2H3/t15-,16-,17-/m1/s1
InChIKeyCWHLLMJICVWHOK-BRWVUGGUSA-N
MW242.36 g/mol
LogP4.51
Rot. Bonds1

About (3R,4aR,8aS)-4a,6-dimethyl-3-phenyl-1,3,4,5,8,8a-hexahydroisochromene

(3R,4aR,8aS)-4a,6-dimethyl-3-phenyl-1,3,4,5,8,8a-hexahydroisochromene (PubChem CID 102496524) has the molecular formula C17H22O and a molecular weight of 242.36 g/mol. Its IUPAC name is (3R,4aR,8aS)-4a,6-dimethyl-3-phenyl-1,3,4,5,8,8a-hexahydroisochromene.

Molecular Properties

Compound Name(3R,4aR,8aS)-4a,6-dimethyl-3-phenyl-1,3,4,5,8,8a-hexahydroisochromene
PubChem CID102496524
Molecular FormulaC17H22O
Molecular Weight242.36 g/mol
Exact Mass242.17
IUPAC Name(3R,4aR,8aS)-4a,6-dimethyl-3-phenyl-1,3,4,5,8,8a-hexahydroisochromene
SMILESCC1=CC[C@@H]2CO[C@@H](c3ccccc3)C[C@@]2(C)C1
InChIInChI=1S/C17H22O/c1-13-8-9-15-12-18-16(11-17(15,2)10-13)14-6-4-3-5-7-14/h3-8,15-16H,9-12H2,1-2H3/t15-,16-,17-/m1/s1
InChIKeyCWHLLMJICVWHOK-BRWVUGGUSA-N
XLogP4.51
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.36
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (3R,4aR,8aS)-4a,6-dimethyl-3-phenyl-1,3,4,5,8,8a-hexahydroisochromene with MolForge

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Related Compounds

(3R,4aS,8aS)-4a,6-dimethyl-3-phenyl-1,3,4,5,8,8a-hexahydroisochromene
CID 102496528
ethane;2-phenyloxirane
CID 54171856
2-phenyloxirane
CID 7276
(4S)-4-methyl-2-phenyloxan-4-ol
CID 121291453
(2S,5R)-3a-methyl-2,5,6a-triphenyl-2,3,4,5-tetrahydrofuro[2,3-b]furan
CID 23238357
(4R)-2,2-dimethyl-4-phenyl-1,3-dioxolane
CID 11344328
2-methyl-4-phenyl-1,5-dioxocan-2-ol
CID 71376463
(2R,5R)-6a-ethyl-3a-methyl-2,5-diphenyl-2,3,4,5-tetrahydrofuro[2,3-b]furan
CID 23238356
(2R,5S)-6a-ethyl-3a-methyl-2,5-diphenyl-2,3,4,5-tetrahydrofuro[2,3-b]furan
CID 23238355
2-hydroperoxy-2-methylpropane;2-phenyloxirane
CID 159367370
(2S,5S)-4-bromo-5-methyl-2-phenyloxane
CID 102496520
2-phenyloxirane;3-prop-2-enoxyprop-1-ene
CID 87729483

Frequently Asked Questions

What is the IUPAC name of (3R,4aR,8aS)-4a,6-dimethyl-3-phenyl-1,3,4,5,8,8a-hexahydroisochromene?
The IUPAC name of (3R,4aR,8aS)-4a,6-dimethyl-3-phenyl-1,3,4,5,8,8a-hexahydroisochromene (CID 102496524) is (3R,4aR,8aS)-4a,6-dimethyl-3-phenyl-1,3,4,5,8,8a-hexahydroisochromene.
What is the SMILES notation for (3R,4aR,8aS)-4a,6-dimethyl-3-phenyl-1,3,4,5,8,8a-hexahydroisochromene?
The canonical SMILES for (3R,4aR,8aS)-4a,6-dimethyl-3-phenyl-1,3,4,5,8,8a-hexahydroisochromene is CC1=CC[C@@H]2CO[C@@H](c3ccccc3)C[C@@]2(C)C1.
What is the InChIKey of (3R,4aR,8aS)-4a,6-dimethyl-3-phenyl-1,3,4,5,8,8a-hexahydroisochromene?
The InChIKey is CWHLLMJICVWHOK-BRWVUGGUSA-N. The full InChI is InChI=1S/C17H22O/c1-13-8-9-15-12-18-16(11-17(15,2)10-13)14-6-4-3-5-7-14/h3-8,15-16H,9-12H2,1-2H3/t15-,16-,17-/m1/s1.
What are the key properties of (3R,4aR,8aS)-4a,6-dimethyl-3-phenyl-1,3,4,5,8,8a-hexahydroisochromene?
(3R,4aR,8aS)-4a,6-dimethyl-3-phenyl-1,3,4,5,8,8a-hexahydroisochromene has a molecular weight of 242.36 g/mol, XLogP of 4.51, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4aR,8aS)-4a,6-dimethyl-3-phenyl-1,3,4,5,8,8a-hexahydroisochromene is sourced from PubChem (CID 102496524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).