(1R,3aR,4S,7aS)-1-[(2S)-6-methylheptan-2-yl]-7a-(nitrosomethyl)-1,2,3,3a,4,5,6,7-octahydroinden-4-ol

C18H33NO2 — CID 91485050

IUPAC(1R,3aR,4S,7aS)-1-[(2S)-6-methylheptan-2-yl]-7a-(nitrosomethyl)-1,2,3,3a,4,5,6,7-octahydroinden-4-ol
SMILESCC(C)CCC[C@H](C)[C@H]1CC[C@H]2[C@@H](O)CCC[C@]12CN=O
InChIInChI=1S/C18H33NO2/c1-13(2)6-4-7-14(3)15-9-10-16-17(20)8-5-11-18(15,16)12-19-21/h13-17,20H,4-12H2,1-3H3/t14-,15+,16-,17-,18-/m0/s1
InChIKeyCIEPSRVWEYMZLF-ADHGMGHFSA-N
MW295.47 g/mol
LogP4.77
Rot. Bonds7

About (1R,3aR,4S,7aS)-1-[(2S)-6-methylheptan-2-yl]-7a-(nitrosomethyl)-1,2,3,3a,4,5,6,7-octahydroinden-4-ol

(1R,3aR,4S,7aS)-1-[(2S)-6-methylheptan-2-yl]-7a-(nitrosomethyl)-1,2,3,3a,4,5,6,7-octahydroinden-4-ol (PubChem CID 91485050) has the molecular formula C18H33NO2 and a molecular weight of 295.47 g/mol. Its IUPAC name is (1R,3aR,4S,7aS)-1-[(2S)-6-methylheptan-2-yl]-7a-(nitrosomethyl)-1,2,3,3a,4,5,6,7-octahydroinden-4-ol.

Molecular Properties

Compound Name(1R,3aR,4S,7aS)-1-[(2S)-6-methylheptan-2-yl]-7a-(nitrosomethyl)-1,2,3,3a,4,5,6,7-octahydroinden-4-ol
PubChem CID91485050
Molecular FormulaC18H33NO2
Molecular Weight295.47 g/mol
Exact Mass295.25
IUPAC Name(1R,3aR,4S,7aS)-1-[(2S)-6-methylheptan-2-yl]-7a-(nitrosomethyl)-1,2,3,3a,4,5,6,7-octahydroinden-4-ol
SMILESCC(C)CCC[C@H](C)[C@H]1CC[C@H]2[C@@H](O)CCC[C@]12CN=O
InChIInChI=1S/C18H33NO2/c1-13(2)6-4-7-14(3)15-9-10-16-17(20)8-5-11-18(15,16)12-19-21/h13-17,20H,4-12H2,1-3H3/t14-,15+,16-,17-,18-/m0/s1
InChIKeyCIEPSRVWEYMZLF-ADHGMGHFSA-N
XLogP4.77
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.47
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1R,3aR,4S,7aS)-1-[(2S)-6-methylheptan-2-yl]-7a-(nitrosomethyl)-1,2,3,3a,4,5,6,7-octahydroinden-4-ol with MolForge

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Related Compounds

(1S,3aR,4S,7aS)-1-(5-methylhexyl)-7a-(nitrosomethyl)-1,2,3,3a,4,5,6,7-octahydroinden-4-ol
CID 91532917
10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-ol
CID 543630
(4S,5R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,4-diol
CID 45044284
(3S,4S,5R,8R,9R,10R,13R,14R,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,4-diol
CID 124920057
7a-methyl-1-(6-methylheptan-2-yl)-1,2,3,3a,4,5,6,7-octahydroindene-4-carbaldehyde
CID 174274223
(5R,7R,8S,9S,10R,13S,14R,17S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-ol
CID 125030036
(5R,7R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-ol
CID 12724566
(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-4-ol
CID 91280045
(3S,5S,8R,9S,10S,13R,14S,17S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 162919370
(5S,8R,9S,10S,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 70575638
10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 70792447
(3R,5S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 45044206

Frequently Asked Questions

What is the IUPAC name of (1R,3aR,4S,7aS)-1-[(2S)-6-methylheptan-2-yl]-7a-(nitrosomethyl)-1,2,3,3a,4,5,6,7-octahydroinden-4-ol?
The IUPAC name of (1R,3aR,4S,7aS)-1-[(2S)-6-methylheptan-2-yl]-7a-(nitrosomethyl)-1,2,3,3a,4,5,6,7-octahydroinden-4-ol (CID 91485050) is (1R,3aR,4S,7aS)-1-[(2S)-6-methylheptan-2-yl]-7a-(nitrosomethyl)-1,2,3,3a,4,5,6,7-octahydroinden-4-ol.
What is the SMILES notation for (1R,3aR,4S,7aS)-1-[(2S)-6-methylheptan-2-yl]-7a-(nitrosomethyl)-1,2,3,3a,4,5,6,7-octahydroinden-4-ol?
The canonical SMILES for (1R,3aR,4S,7aS)-1-[(2S)-6-methylheptan-2-yl]-7a-(nitrosomethyl)-1,2,3,3a,4,5,6,7-octahydroinden-4-ol is CC(C)CCC[C@H](C)[C@H]1CC[C@H]2[C@@H](O)CCC[C@]12CN=O.
What is the InChIKey of (1R,3aR,4S,7aS)-1-[(2S)-6-methylheptan-2-yl]-7a-(nitrosomethyl)-1,2,3,3a,4,5,6,7-octahydroinden-4-ol?
The InChIKey is CIEPSRVWEYMZLF-ADHGMGHFSA-N. The full InChI is InChI=1S/C18H33NO2/c1-13(2)6-4-7-14(3)15-9-10-16-17(20)8-5-11-18(15,16)12-19-21/h13-17,20H,4-12H2,1-3H3/t14-,15+,16-,17-,18-/m0/s1.
What are the key properties of (1R,3aR,4S,7aS)-1-[(2S)-6-methylheptan-2-yl]-7a-(nitrosomethyl)-1,2,3,3a,4,5,6,7-octahydroinden-4-ol?
(1R,3aR,4S,7aS)-1-[(2S)-6-methylheptan-2-yl]-7a-(nitrosomethyl)-1,2,3,3a,4,5,6,7-octahydroinden-4-ol has a molecular weight of 295.47 g/mol, XLogP of 4.77, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aR,4S,7aS)-1-[(2S)-6-methylheptan-2-yl]-7a-(nitrosomethyl)-1,2,3,3a,4,5,6,7-octahydroinden-4-ol is sourced from PubChem (CID 91485050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).