(3R,4aS,5R)-4a,5-dimethyl-7-(nitromethyl)-3-prop-1-en-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalene

C16H25NO2 — CID 46176121

IUPAC(3R,4aS,5R)-4a,5-dimethyl-7-(nitromethyl)-3-prop-1-en-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalene
SMILESC=C(C)[C@@H]1CCC2=CC(C[N+](=O)[O-])C[C@@H](C)[C@]2(C)C1
InChIInChI=1S/C16H25NO2/c1-11(2)14-5-6-15-8-13(10-17(18)19)7-12(3)16(15,4)9-14/h8,12-14H,1,5-7,9-10H2,2-4H3/t12-,13?,14-,16+/m1/s1
InChIKeyNWOHYVUMLAUYFN-TVSIFNJZSA-N
MW263.38 g/mol
LogP4.23
Rot. Bonds3

About (3R,4aS,5R)-4a,5-dimethyl-7-(nitromethyl)-3-prop-1-en-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalene

(3R,4aS,5R)-4a,5-dimethyl-7-(nitromethyl)-3-prop-1-en-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalene (PubChem CID 46176121) has the molecular formula C16H25NO2 and a molecular weight of 263.38 g/mol. Its IUPAC name is (3R,4aS,5R)-4a,5-dimethyl-7-(nitromethyl)-3-prop-1-en-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalene.

Molecular Properties

Compound Name(3R,4aS,5R)-4a,5-dimethyl-7-(nitromethyl)-3-prop-1-en-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalene
PubChem CID46176121
Molecular FormulaC16H25NO2
Molecular Weight263.38 g/mol
Exact Mass263.19
IUPAC Name(3R,4aS,5R)-4a,5-dimethyl-7-(nitromethyl)-3-prop-1-en-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalene
SMILESC=C(C)[C@@H]1CCC2=CC(C[N+](=O)[O-])C[C@@H](C)[C@]2(C)C1
InChIInChI=1S/C16H25NO2/c1-11(2)14-5-6-15-8-13(10-17(18)19)7-12(3)16(15,4)9-14/h8,12-14H,1,5-7,9-10H2,2-4H3/t12-,13?,14-,16+/m1/s1
InChIKeyNWOHYVUMLAUYFN-TVSIFNJZSA-N
XLogP4.23
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.38
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(4aS,6R)-4,4a-dimethyl-6-prop-1-en-2-yl-3,4,5,6,7,8-hexahydronaphthalen-2-one
CID 176717300
2-[(2S,6R,8S,8aR)-6-hydroxy-8,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl]prop-2-enoic acid
CID 146682542
(4R,4aS)-4,4a-dimethyl-6-(2-methyloxiran-2-yl)-3,4,5,6,7,8-hexahydronaphthalen-2-one;(4R,4aS)-4,4a-dimethyl-6-prop-1-en-2-yl-3,4,5,6,7,8-hexahydronaphthalen-2-one;methane
CID 158494987
(4aR,6R)-4,4a-dimethyl-6-prop-1-en-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalene
CID 59882806
(2R,8R,8aS)-4,4,5,6,6,7,7-heptadeuterio-8,8a-dimethyl-2-prop-1-en-2-yl-1,2,3,8-tetrahydronaphthalene
CID 169447739
1-(8,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl)ethanone
CID 527185
(3S,4aR,5S,7R)-7-hydroxy-4a,5-dimethyl-3-prop-1-en-2-yl-3,4,5,6,7,8-hexahydronaphthalen-2-one
CID 132520159
(7-hydroxy-4a,5-dimethyl-3-prop-1-en-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl) acetate
CID 162816120
2-(8,8a-dimethyl-7-oxo-1,2,3,4,6,8-hexahydronaphthalen-2-yl)prop-2-enoic acid
CID 162952903
[(1R,2R,7R,8aR)-8a-hydroxy-1-methyl-3-oxo-7-prop-1-en-2-yl-1,2,5,6,7,8-hexahydronaphthalen-2-yl] acetate
CID 162888455
(3R,5S,6R,8S)-8-hydroxy-6-methyl-3-prop-1-en-2-ylspiro[4.5]decan-10-one
CID 10036509
4-methyl-6-prop-1-en-2-yl-2,3,4,4a,5,6,7,8-octahydronaphthalen-2-ol
CID 154134033

Frequently Asked Questions

What is the IUPAC name of (3R,4aS,5R)-4a,5-dimethyl-7-(nitromethyl)-3-prop-1-en-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalene?
The IUPAC name of (3R,4aS,5R)-4a,5-dimethyl-7-(nitromethyl)-3-prop-1-en-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalene (CID 46176121) is (3R,4aS,5R)-4a,5-dimethyl-7-(nitromethyl)-3-prop-1-en-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalene.
What is the SMILES notation for (3R,4aS,5R)-4a,5-dimethyl-7-(nitromethyl)-3-prop-1-en-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalene?
The canonical SMILES for (3R,4aS,5R)-4a,5-dimethyl-7-(nitromethyl)-3-prop-1-en-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalene is C=C(C)[C@@H]1CCC2=CC(C[N+](=O)[O-])C[C@@H](C)[C@]2(C)C1.
What is the InChIKey of (3R,4aS,5R)-4a,5-dimethyl-7-(nitromethyl)-3-prop-1-en-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalene?
The InChIKey is NWOHYVUMLAUYFN-TVSIFNJZSA-N. The full InChI is InChI=1S/C16H25NO2/c1-11(2)14-5-6-15-8-13(10-17(18)19)7-12(3)16(15,4)9-14/h8,12-14H,1,5-7,9-10H2,2-4H3/t12-,13?,14-,16+/m1/s1.
What are the key properties of (3R,4aS,5R)-4a,5-dimethyl-7-(nitromethyl)-3-prop-1-en-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalene?
(3R,4aS,5R)-4a,5-dimethyl-7-(nitromethyl)-3-prop-1-en-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalene has a molecular weight of 263.38 g/mol, XLogP of 4.23, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4aS,5R)-4a,5-dimethyl-7-(nitromethyl)-3-prop-1-en-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalene is sourced from PubChem (CID 46176121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).