(2S,4aR,10bS)-2-(4-propan-2-ylphenyl)-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isochromene

C22H26O — CID 71614474

IUPAC(2S,4aR,10bS)-2-(4-propan-2-ylphenyl)-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isochromene
SMILESCC(C)c1ccc([C@@H]2C[C@@H]3c4ccccc4CC[C@H]3CO2)cc1
InChIInChI=1S/C22H26O/c1-15(2)16-7-10-18(11-8-16)22-13-21-19(14-23-22)12-9-17-5-3-4-6-20(17)21/h3-8,10-11,15,19,21-22H,9,12-14H2,1-2H3/t19-,21-,22-/m0/s1
InChIKeyGUHOIWCJSXNUJM-BVSLBCMMSA-N
MW306.45 g/mol
LogP5.62
Rot. Bonds2

About (2S,4aR,10bS)-2-(4-propan-2-ylphenyl)-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isochromene

(2S,4aR,10bS)-2-(4-propan-2-ylphenyl)-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isochromene (PubChem CID 71614474) has the molecular formula C22H26O and a molecular weight of 306.45 g/mol. Its IUPAC name is (2S,4aR,10bS)-2-(4-propan-2-ylphenyl)-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isochromene.

Molecular Properties

Compound Name(2S,4aR,10bS)-2-(4-propan-2-ylphenyl)-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isochromene
PubChem CID71614474
Molecular FormulaC22H26O
Molecular Weight306.45 g/mol
Exact Mass306.20
IUPAC Name(2S,4aR,10bS)-2-(4-propan-2-ylphenyl)-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isochromene
SMILESCC(C)c1ccc([C@@H]2C[C@@H]3c4ccccc4CC[C@H]3CO2)cc1
InChIInChI=1S/C22H26O/c1-15(2)16-7-10-18(11-8-16)22-13-21-19(14-23-22)12-9-17-5-3-4-6-20(17)21/h3-8,10-11,15,19,21-22H,9,12-14H2,1-2H3/t19-,21-,22-/m0/s1
InChIKeyGUHOIWCJSXNUJM-BVSLBCMMSA-N
XLogP5.62
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.45
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (2S,4aR,10bS)-2-(4-propan-2-ylphenyl)-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isochromene?
The IUPAC name of (2S,4aR,10bS)-2-(4-propan-2-ylphenyl)-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isochromene (CID 71614474) is (2S,4aR,10bS)-2-(4-propan-2-ylphenyl)-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isochromene.
What is the SMILES notation for (2S,4aR,10bS)-2-(4-propan-2-ylphenyl)-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isochromene?
The canonical SMILES for (2S,4aR,10bS)-2-(4-propan-2-ylphenyl)-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isochromene is CC(C)c1ccc([C@@H]2C[C@@H]3c4ccccc4CC[C@H]3CO2)cc1.
What is the InChIKey of (2S,4aR,10bS)-2-(4-propan-2-ylphenyl)-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isochromene?
The InChIKey is GUHOIWCJSXNUJM-BVSLBCMMSA-N. The full InChI is InChI=1S/C22H26O/c1-15(2)16-7-10-18(11-8-16)22-13-21-19(14-23-22)12-9-17-5-3-4-6-20(17)21/h3-8,10-11,15,19,21-22H,9,12-14H2,1-2H3/t19-,21-,22-/m0/s1.
What are the key properties of (2S,4aR,10bS)-2-(4-propan-2-ylphenyl)-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isochromene?
(2S,4aR,10bS)-2-(4-propan-2-ylphenyl)-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isochromene has a molecular weight of 306.45 g/mol, XLogP of 5.62, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4aR,10bS)-2-(4-propan-2-ylphenyl)-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isochromene is sourced from PubChem (CID 71614474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).