3-[(1S,4aR,4bS,7S,8aR,10aR)-7-(methoxymethoxy)-2-methylidene-3,4,4a,4b,5,6,7,8,8a,9,10,10a-dodecahydro-1H-phenanthren-1-yl]propanenitrile

C20H31NO2 — CID 10567511

IUPAC3-[(1S,4aR,4bS,7S,8aR,10aR)-7-(methoxymethoxy)-2-methylidene-3,4,4a,4b,5,6,7,8,8a,9,10,10a-dodecahydro-1H-phenanthren-1-yl]propanenitrile
SMILESC=C1CC[C@H]2[C@@H](CC[C@@H]3C[C@@H](OCOC)CC[C@@H]32)[C@@H]1CCC#N
InChIInChI=1S/C20H31NO2/c1-14-5-8-20-18-10-7-16(23-13-22-2)12-15(18)6-9-19(20)17(14)4-3-11-21/h15-20H,1,3-10,12-13H2,2H3/t15-,16+,17-,18+,19+,20-/m1/s1
InChIKeyDCIGRKIJVDXYGI-XHYRXIGBSA-N
MW317.47 g/mol
LogP4.69
Rot. Bonds5

About 3-[(1S,4aR,4bS,7S,8aR,10aR)-7-(methoxymethoxy)-2-methylidene-3,4,4a,4b,5,6,7,8,8a,9,10,10a-dodecahydro-1H-phenanthren-1-yl]propanenitrile

3-[(1S,4aR,4bS,7S,8aR,10aR)-7-(methoxymethoxy)-2-methylidene-3,4,4a,4b,5,6,7,8,8a,9,10,10a-dodecahydro-1H-phenanthren-1-yl]propanenitrile (PubChem CID 10567511) has the molecular formula C20H31NO2 and a molecular weight of 317.47 g/mol. Its IUPAC name is 3-[(1S,4aR,4bS,7S,8aR,10aR)-7-(methoxymethoxy)-2-methylidene-3,4,4a,4b,5,6,7,8,8a,9,10,10a-dodecahydro-1H-phenanthren-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[(1S,4aR,4bS,7S,8aR,10aR)-7-(methoxymethoxy)-2-methylidene-3,4,4a,4b,5,6,7,8,8a,9,10,10a-dodecahydro-1H-phenanthren-1-yl]propanenitrile
PubChem CID10567511
Molecular FormulaC20H31NO2
Molecular Weight317.47 g/mol
Exact Mass317.24
IUPAC Name3-[(1S,4aR,4bS,7S,8aR,10aR)-7-(methoxymethoxy)-2-methylidene-3,4,4a,4b,5,6,7,8,8a,9,10,10a-dodecahydro-1H-phenanthren-1-yl]propanenitrile
SMILESC=C1CC[C@H]2[C@@H](CC[C@@H]3C[C@@H](OCOC)CC[C@@H]32)[C@@H]1CCC#N
InChIInChI=1S/C20H31NO2/c1-14-5-8-20-18-10-7-16(23-13-22-2)12-15(18)6-9-19(20)17(14)4-3-11-21/h15-20H,1,3-10,12-13H2,2H3/t15-,16+,17-,18+,19+,20-/m1/s1
InChIKeyDCIGRKIJVDXYGI-XHYRXIGBSA-N
XLogP4.69
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.47
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S,4aR,4bS,7S,8aR,10aR)-7-(methoxymethoxy)-2-methylidene-3,4,4a,4b,5,6,7,8,8a,9,10,10a-dodecahydro-1H-phenanthren-1-yl]propanenitrile?
The IUPAC name of 3-[(1S,4aR,4bS,7S,8aR,10aR)-7-(methoxymethoxy)-2-methylidene-3,4,4a,4b,5,6,7,8,8a,9,10,10a-dodecahydro-1H-phenanthren-1-yl]propanenitrile (CID 10567511) is 3-[(1S,4aR,4bS,7S,8aR,10aR)-7-(methoxymethoxy)-2-methylidene-3,4,4a,4b,5,6,7,8,8a,9,10,10a-dodecahydro-1H-phenanthren-1-yl]propanenitrile.
What is the SMILES notation for 3-[(1S,4aR,4bS,7S,8aR,10aR)-7-(methoxymethoxy)-2-methylidene-3,4,4a,4b,5,6,7,8,8a,9,10,10a-dodecahydro-1H-phenanthren-1-yl]propanenitrile?
The canonical SMILES for 3-[(1S,4aR,4bS,7S,8aR,10aR)-7-(methoxymethoxy)-2-methylidene-3,4,4a,4b,5,6,7,8,8a,9,10,10a-dodecahydro-1H-phenanthren-1-yl]propanenitrile is C=C1CC[C@H]2[C@@H](CC[C@@H]3C[C@@H](OCOC)CC[C@@H]32)[C@@H]1CCC#N.
What is the InChIKey of 3-[(1S,4aR,4bS,7S,8aR,10aR)-7-(methoxymethoxy)-2-methylidene-3,4,4a,4b,5,6,7,8,8a,9,10,10a-dodecahydro-1H-phenanthren-1-yl]propanenitrile?
The InChIKey is DCIGRKIJVDXYGI-XHYRXIGBSA-N. The full InChI is InChI=1S/C20H31NO2/c1-14-5-8-20-18-10-7-16(23-13-22-2)12-15(18)6-9-19(20)17(14)4-3-11-21/h15-20H,1,3-10,12-13H2,2H3/t15-,16+,17-,18+,19+,20-/m1/s1.
What are the key properties of 3-[(1S,4aR,4bS,7S,8aR,10aR)-7-(methoxymethoxy)-2-methylidene-3,4,4a,4b,5,6,7,8,8a,9,10,10a-dodecahydro-1H-phenanthren-1-yl]propanenitrile?
3-[(1S,4aR,4bS,7S,8aR,10aR)-7-(methoxymethoxy)-2-methylidene-3,4,4a,4b,5,6,7,8,8a,9,10,10a-dodecahydro-1H-phenanthren-1-yl]propanenitrile has a molecular weight of 317.47 g/mol, XLogP of 4.69, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,4aR,4bS,7S,8aR,10aR)-7-(methoxymethoxy)-2-methylidene-3,4,4a,4b,5,6,7,8,8a,9,10,10a-dodecahydro-1H-phenanthren-1-yl]propanenitrile is sourced from PubChem (CID 10567511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).