[(2R,4aS,6S,8aR)-6-(bromomethyl)-4a-methyl-5-oxo-1,2,3,4,6,7,8,8a-octahydronaphthalen-2-yl] 2,2-dimethylpropanoate

C17H27BrO3 — CID 162413568

IUPAC[(2R,4aS,6S,8aR)-6-(bromomethyl)-4a-methyl-5-oxo-1,2,3,4,6,7,8,8a-octahydronaphthalen-2-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)O[C@@H]1CC[C@]2(C)C(=O)[C@@H](CBr)CC[C@@H]2C1
InChIInChI=1S/C17H27BrO3/c1-16(2,3)15(20)21-13-7-8-17(4)12(9-13)6-5-11(10-18)14(17)19/h11-13H,5-10H2,1-4H3/t11-,12-,13-,17+/m1/s1
InChIKeyRTGWRLUZSNYRTP-ZFRZLUBXSA-N
MW359.30 g/mol
LogP4.12
Rot. Bonds2

About [(2R,4aS,6S,8aR)-6-(bromomethyl)-4a-methyl-5-oxo-1,2,3,4,6,7,8,8a-octahydronaphthalen-2-yl] 2,2-dimethylpropanoate

[(2R,4aS,6S,8aR)-6-(bromomethyl)-4a-methyl-5-oxo-1,2,3,4,6,7,8,8a-octahydronaphthalen-2-yl] 2,2-dimethylpropanoate (PubChem CID 162413568) has the molecular formula C17H27BrO3 and a molecular weight of 359.30 g/mol. Its IUPAC name is [(2R,4aS,6S,8aR)-6-(bromomethyl)-4a-methyl-5-oxo-1,2,3,4,6,7,8,8a-octahydronaphthalen-2-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(2R,4aS,6S,8aR)-6-(bromomethyl)-4a-methyl-5-oxo-1,2,3,4,6,7,8,8a-octahydronaphthalen-2-yl] 2,2-dimethylpropanoate
PubChem CID162413568
Molecular FormulaC17H27BrO3
Molecular Weight359.30 g/mol
Exact Mass358.11
IUPAC Name[(2R,4aS,6S,8aR)-6-(bromomethyl)-4a-methyl-5-oxo-1,2,3,4,6,7,8,8a-octahydronaphthalen-2-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)O[C@@H]1CC[C@]2(C)C(=O)[C@@H](CBr)CC[C@@H]2C1
InChIInChI=1S/C17H27BrO3/c1-16(2,3)15(20)21-13-7-8-17(4)12(9-13)6-5-11(10-18)14(17)19/h11-13H,5-10H2,1-4H3/t11-,12-,13-,17+/m1/s1
InChIKeyRTGWRLUZSNYRTP-ZFRZLUBXSA-N
XLogP4.12
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.30
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze [(2R,4aS,6S,8aR)-6-(bromomethyl)-4a-methyl-5-oxo-1,2,3,4,6,7,8,8a-octahydronaphthalen-2-yl] 2,2-dimethylpropanoate with MolForge

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Related Compounds

[(8S,10S,13S,14S)-10,13-dimethyl-17-(2,2,2-trifluoroacetyl)oxy-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,2,2-trifluoroacetate
CID 57210645
[10,13-dimethyl-17-oxo-16-(2,2,2-trifluoroethyl)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 5126317
[(2S,4aS,6S,8aS)-6-[(1S,2S)-2-(2-hydroxyethyl)-2-methylcyclopentyl]-4a-methyl-5-oxo-1,2,3,4,6,7,8,8a-octahydronaphthalen-2-yl] acetate
CID 102049342
(18-hydroxy-7,11-dimethyl-6-oxo-14-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-16-enyl) 2,2-dimethylpropanoate
CID 13075953
[(3S,5R,8R,9R,10S,13S,14S,16R)-16-bromo-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 125029823
[(3S,5R,8S,9R,10S,13S,14S,16R)-16-bromo-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 125029822
[(3S,5S,8S)-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-yl] 2,2-dimethylpropanoate
CID 177101509
(3-hydroxy-3-methylcyclobutyl) 2,2-dimethylpropanoate
CID 118138159
(4-cyano-4-hydroxycyclohexyl) 2,2-dimethylpropanoate
CID 102379544
[(8R,9S,10S,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] 2,2,2-trifluoroacetate
CID 22213454
[(3S,8R,9S,10R,13S,14S)-17-acetamido-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,2-dimethylpropanoate
CID 118691065
[(5S,7S,11R,14S,16R)-16-hydroxy-7,11-dimethyl-6-oxo-14-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-17-enyl] 2,2-dimethylpropanoate
CID 158771043

Frequently Asked Questions

What is the IUPAC name of [(2R,4aS,6S,8aR)-6-(bromomethyl)-4a-methyl-5-oxo-1,2,3,4,6,7,8,8a-octahydronaphthalen-2-yl] 2,2-dimethylpropanoate?
The IUPAC name of [(2R,4aS,6S,8aR)-6-(bromomethyl)-4a-methyl-5-oxo-1,2,3,4,6,7,8,8a-octahydronaphthalen-2-yl] 2,2-dimethylpropanoate (CID 162413568) is [(2R,4aS,6S,8aR)-6-(bromomethyl)-4a-methyl-5-oxo-1,2,3,4,6,7,8,8a-octahydronaphthalen-2-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(2R,4aS,6S,8aR)-6-(bromomethyl)-4a-methyl-5-oxo-1,2,3,4,6,7,8,8a-octahydronaphthalen-2-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [(2R,4aS,6S,8aR)-6-(bromomethyl)-4a-methyl-5-oxo-1,2,3,4,6,7,8,8a-octahydronaphthalen-2-yl] 2,2-dimethylpropanoate is CC(C)(C)C(=O)O[C@@H]1CC[C@]2(C)C(=O)[C@@H](CBr)CC[C@@H]2C1.
What is the InChIKey of [(2R,4aS,6S,8aR)-6-(bromomethyl)-4a-methyl-5-oxo-1,2,3,4,6,7,8,8a-octahydronaphthalen-2-yl] 2,2-dimethylpropanoate?
The InChIKey is RTGWRLUZSNYRTP-ZFRZLUBXSA-N. The full InChI is InChI=1S/C17H27BrO3/c1-16(2,3)15(20)21-13-7-8-17(4)12(9-13)6-5-11(10-18)14(17)19/h11-13H,5-10H2,1-4H3/t11-,12-,13-,17+/m1/s1.
What are the key properties of [(2R,4aS,6S,8aR)-6-(bromomethyl)-4a-methyl-5-oxo-1,2,3,4,6,7,8,8a-octahydronaphthalen-2-yl] 2,2-dimethylpropanoate?
[(2R,4aS,6S,8aR)-6-(bromomethyl)-4a-methyl-5-oxo-1,2,3,4,6,7,8,8a-octahydronaphthalen-2-yl] 2,2-dimethylpropanoate has a molecular weight of 359.30 g/mol, XLogP of 4.12, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4aS,6S,8aR)-6-(bromomethyl)-4a-methyl-5-oxo-1,2,3,4,6,7,8,8a-octahydronaphthalen-2-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 162413568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).