(2R,4aS,10aS)-4a-[(2R)-4-phenylbutan-2-yl]-2,3,4,9,10,10a-hexahydro-1H-phenanthrene-2,7-diol

C24H30O2 — CID 91511746

IUPAC(2R,4aS,10aS)-4a-[(2R)-4-phenylbutan-2-yl]-2,3,4,9,10,10a-hexahydro-1H-phenanthrene-2,7-diol
SMILESC[C@H](CCc1ccccc1)[C@@]12CC[C@@H](O)C[C@@H]1CCc1cc(O)ccc12
InChIInChI=1S/C24H30O2/c1-17(7-8-18-5-3-2-4-6-18)24-14-13-22(26)16-20(24)10-9-19-15-21(25)11-12-23(19)24/h2-6,11-12,15,17,20,22,25-26H,7-10,13-14,16H2,1H3/t17-,20+,22-,24+/m1/s1
InChIKeySZHXKNYBYGUIGQ-NKXAJQEDSA-N
MW350.50 g/mol
LogP5.01
Rot. Bonds4

About (2R,4aS,10aS)-4a-[(2R)-4-phenylbutan-2-yl]-2,3,4,9,10,10a-hexahydro-1H-phenanthrene-2,7-diol

(2R,4aS,10aS)-4a-[(2R)-4-phenylbutan-2-yl]-2,3,4,9,10,10a-hexahydro-1H-phenanthrene-2,7-diol (PubChem CID 91511746) has the molecular formula C24H30O2 and a molecular weight of 350.50 g/mol. Its IUPAC name is (2R,4aS,10aS)-4a-[(2R)-4-phenylbutan-2-yl]-2,3,4,9,10,10a-hexahydro-1H-phenanthrene-2,7-diol.

Molecular Properties

Compound Name(2R,4aS,10aS)-4a-[(2R)-4-phenylbutan-2-yl]-2,3,4,9,10,10a-hexahydro-1H-phenanthrene-2,7-diol
PubChem CID91511746
Molecular FormulaC24H30O2
Molecular Weight350.50 g/mol
Exact Mass350.22
IUPAC Name(2R,4aS,10aS)-4a-[(2R)-4-phenylbutan-2-yl]-2,3,4,9,10,10a-hexahydro-1H-phenanthrene-2,7-diol
SMILESC[C@H](CCc1ccccc1)[C@@]12CC[C@@H](O)C[C@@H]1CCc1cc(O)ccc12
InChIInChI=1S/C24H30O2/c1-17(7-8-18-5-3-2-4-6-18)24-14-13-22(26)16-20(24)10-9-19-15-21(25)11-12-23(19)24/h2-6,11-12,15,17,20,22,25-26H,7-10,13-14,16H2,1H3/t17-,20+,22-,24+/m1/s1
InChIKeySZHXKNYBYGUIGQ-NKXAJQEDSA-N
XLogP5.01
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.50
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2R,4aS,10aS)-4a-[(2R)-4-phenylbutan-2-yl]-2,3,4,9,10,10a-hexahydro-1H-phenanthrene-2,7-diol?
The IUPAC name of (2R,4aS,10aS)-4a-[(2R)-4-phenylbutan-2-yl]-2,3,4,9,10,10a-hexahydro-1H-phenanthrene-2,7-diol (CID 91511746) is (2R,4aS,10aS)-4a-[(2R)-4-phenylbutan-2-yl]-2,3,4,9,10,10a-hexahydro-1H-phenanthrene-2,7-diol.
What is the SMILES notation for (2R,4aS,10aS)-4a-[(2R)-4-phenylbutan-2-yl]-2,3,4,9,10,10a-hexahydro-1H-phenanthrene-2,7-diol?
The canonical SMILES for (2R,4aS,10aS)-4a-[(2R)-4-phenylbutan-2-yl]-2,3,4,9,10,10a-hexahydro-1H-phenanthrene-2,7-diol is C[C@H](CCc1ccccc1)[C@@]12CC[C@@H](O)C[C@@H]1CCc1cc(O)ccc12.
What is the InChIKey of (2R,4aS,10aS)-4a-[(2R)-4-phenylbutan-2-yl]-2,3,4,9,10,10a-hexahydro-1H-phenanthrene-2,7-diol?
The InChIKey is SZHXKNYBYGUIGQ-NKXAJQEDSA-N. The full InChI is InChI=1S/C24H30O2/c1-17(7-8-18-5-3-2-4-6-18)24-14-13-22(26)16-20(24)10-9-19-15-21(25)11-12-23(19)24/h2-6,11-12,15,17,20,22,25-26H,7-10,13-14,16H2,1H3/t17-,20+,22-,24+/m1/s1.
What are the key properties of (2R,4aS,10aS)-4a-[(2R)-4-phenylbutan-2-yl]-2,3,4,9,10,10a-hexahydro-1H-phenanthrene-2,7-diol?
(2R,4aS,10aS)-4a-[(2R)-4-phenylbutan-2-yl]-2,3,4,9,10,10a-hexahydro-1H-phenanthrene-2,7-diol has a molecular weight of 350.50 g/mol, XLogP of 5.01, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4aS,10aS)-4a-[(2R)-4-phenylbutan-2-yl]-2,3,4,9,10,10a-hexahydro-1H-phenanthrene-2,7-diol is sourced from PubChem (CID 91511746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).