2-[(2S,4bR)-2-(1,3-dioxolan-2-yl)-2,4b-dimethyl-7-oxo-3,4,4a,5,6,9,10,10a-octahydro-1H-phenanthren-1-yl]acetonitrile

C21H29NO3 — CID 25009658

IUPAC2-[(2S,4bR)-2-(1,3-dioxolan-2-yl)-2,4b-dimethyl-7-oxo-3,4,4a,5,6,9,10,10a-octahydro-1H-phenanthren-1-yl]acetonitrile
SMILESC[C@]1(C2OCCO2)CCC2C(CCC3=CC(=O)CC[C@@]32C)C1CC#N
InChIInChI=1S/C21H29NO3/c1-20-8-5-15(23)13-14(20)3-4-16-17(20)6-9-21(2,18(16)7-10-22)19-24-11-12-25-19/h13,16-19H,3-9,11-12H2,1-2H3/t16?,17?,18?,20-,21-/m0/s1
InChIKeyNHVNYXUDSKXFMJ-CEJNIXRPSA-N
MW343.47 g/mol
LogP4.01
Rot. Bonds2

About 2-[(2S,4bR)-2-(1,3-dioxolan-2-yl)-2,4b-dimethyl-7-oxo-3,4,4a,5,6,9,10,10a-octahydro-1H-phenanthren-1-yl]acetonitrile

2-[(2S,4bR)-2-(1,3-dioxolan-2-yl)-2,4b-dimethyl-7-oxo-3,4,4a,5,6,9,10,10a-octahydro-1H-phenanthren-1-yl]acetonitrile (PubChem CID 25009658) has the molecular formula C21H29NO3 and a molecular weight of 343.47 g/mol. Its IUPAC name is 2-[(2S,4bR)-2-(1,3-dioxolan-2-yl)-2,4b-dimethyl-7-oxo-3,4,4a,5,6,9,10,10a-octahydro-1H-phenanthren-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[(2S,4bR)-2-(1,3-dioxolan-2-yl)-2,4b-dimethyl-7-oxo-3,4,4a,5,6,9,10,10a-octahydro-1H-phenanthren-1-yl]acetonitrile
PubChem CID25009658
Molecular FormulaC21H29NO3
Molecular Weight343.47 g/mol
Exact Mass343.21
IUPAC Name2-[(2S,4bR)-2-(1,3-dioxolan-2-yl)-2,4b-dimethyl-7-oxo-3,4,4a,5,6,9,10,10a-octahydro-1H-phenanthren-1-yl]acetonitrile
SMILESC[C@]1(C2OCCO2)CCC2C(CCC3=CC(=O)CC[C@@]32C)C1CC#N
InChIInChI=1S/C21H29NO3/c1-20-8-5-15(23)13-14(20)3-4-16-17(20)6-9-21(2,18(16)7-10-22)19-24-11-12-25-19/h13,16-19H,3-9,11-12H2,1-2H3/t16?,17?,18?,20-,21-/m0/s1
InChIKeyNHVNYXUDSKXFMJ-CEJNIXRPSA-N
XLogP4.01
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.47
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[(2S,4bR)-2-(1,3-dioxolan-2-yl)-2,4b-dimethyl-7-oxo-3,4,4a,5,6,9,10,10a-octahydro-1H-phenanthren-1-yl]acetonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,4bR)-2-(1,3-dioxolan-2-yl)-2,4b-dimethyl-7-oxo-3,4,4a,5,6,9,10,10a-octahydro-1H-phenanthren-1-yl]acetonitrile?
The IUPAC name of 2-[(2S,4bR)-2-(1,3-dioxolan-2-yl)-2,4b-dimethyl-7-oxo-3,4,4a,5,6,9,10,10a-octahydro-1H-phenanthren-1-yl]acetonitrile (CID 25009658) is 2-[(2S,4bR)-2-(1,3-dioxolan-2-yl)-2,4b-dimethyl-7-oxo-3,4,4a,5,6,9,10,10a-octahydro-1H-phenanthren-1-yl]acetonitrile.
What is the SMILES notation for 2-[(2S,4bR)-2-(1,3-dioxolan-2-yl)-2,4b-dimethyl-7-oxo-3,4,4a,5,6,9,10,10a-octahydro-1H-phenanthren-1-yl]acetonitrile?
The canonical SMILES for 2-[(2S,4bR)-2-(1,3-dioxolan-2-yl)-2,4b-dimethyl-7-oxo-3,4,4a,5,6,9,10,10a-octahydro-1H-phenanthren-1-yl]acetonitrile is C[C@]1(C2OCCO2)CCC2C(CCC3=CC(=O)CC[C@@]32C)C1CC#N.
What is the InChIKey of 2-[(2S,4bR)-2-(1,3-dioxolan-2-yl)-2,4b-dimethyl-7-oxo-3,4,4a,5,6,9,10,10a-octahydro-1H-phenanthren-1-yl]acetonitrile?
The InChIKey is NHVNYXUDSKXFMJ-CEJNIXRPSA-N. The full InChI is InChI=1S/C21H29NO3/c1-20-8-5-15(23)13-14(20)3-4-16-17(20)6-9-21(2,18(16)7-10-22)19-24-11-12-25-19/h13,16-19H,3-9,11-12H2,1-2H3/t16?,17?,18?,20-,21-/m0/s1.
What are the key properties of 2-[(2S,4bR)-2-(1,3-dioxolan-2-yl)-2,4b-dimethyl-7-oxo-3,4,4a,5,6,9,10,10a-octahydro-1H-phenanthren-1-yl]acetonitrile?
2-[(2S,4bR)-2-(1,3-dioxolan-2-yl)-2,4b-dimethyl-7-oxo-3,4,4a,5,6,9,10,10a-octahydro-1H-phenanthren-1-yl]acetonitrile has a molecular weight of 343.47 g/mol, XLogP of 4.01, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,4bR)-2-(1,3-dioxolan-2-yl)-2,4b-dimethyl-7-oxo-3,4,4a,5,6,9,10,10a-octahydro-1H-phenanthren-1-yl]acetonitrile is sourced from PubChem (CID 25009658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).