[(3R,4S,4aR,7S,8aR)-7-bromo-3-hydroxy-3,4,8,8-tetramethyl-2,4,5,6,7,8a-hexahydro-1H-naphthalen-4a-yl]methyl acetate

C17H29BrO3 — CID 66806803

IUPAC[(3R,4S,4aR,7S,8aR)-7-bromo-3-hydroxy-3,4,8,8-tetramethyl-2,4,5,6,7,8a-hexahydro-1H-naphthalen-4a-yl]methyl acetate
SMILESCC(=O)OC[C@]12CC[C@H](Br)C(C)(C)[C@@H]1CC[C@@](C)(O)[C@H]2C
InChIInChI=1S/C17H29BrO3/c1-11-16(5,20)8-6-13-15(3,4)14(18)7-9-17(11,13)10-21-12(2)19/h11,13-14,20H,6-10H2,1-5H3/t11-,13+,14+,16-,17+/m1/s1
InChIKeyWXQUNVBMBABPSJ-VJOHVRBBSA-N
MW361.32 g/mol
LogP3.92
Rot. Bonds2

About [(3R,4S,4aR,7S,8aR)-7-bromo-3-hydroxy-3,4,8,8-tetramethyl-2,4,5,6,7,8a-hexahydro-1H-naphthalen-4a-yl]methyl acetate

[(3R,4S,4aR,7S,8aR)-7-bromo-3-hydroxy-3,4,8,8-tetramethyl-2,4,5,6,7,8a-hexahydro-1H-naphthalen-4a-yl]methyl acetate (PubChem CID 66806803) has the molecular formula C17H29BrO3 and a molecular weight of 361.32 g/mol. Its IUPAC name is [(3R,4S,4aR,7S,8aR)-7-bromo-3-hydroxy-3,4,8,8-tetramethyl-2,4,5,6,7,8a-hexahydro-1H-naphthalen-4a-yl]methyl acetate.

Molecular Properties

Compound Name[(3R,4S,4aR,7S,8aR)-7-bromo-3-hydroxy-3,4,8,8-tetramethyl-2,4,5,6,7,8a-hexahydro-1H-naphthalen-4a-yl]methyl acetate
PubChem CID66806803
Molecular FormulaC17H29BrO3
Molecular Weight361.32 g/mol
Exact Mass360.13
IUPAC Name[(3R,4S,4aR,7S,8aR)-7-bromo-3-hydroxy-3,4,8,8-tetramethyl-2,4,5,6,7,8a-hexahydro-1H-naphthalen-4a-yl]methyl acetate
SMILESCC(=O)OC[C@]12CC[C@H](Br)C(C)(C)[C@@H]1CC[C@@](C)(O)[C@H]2C
InChIInChI=1S/C17H29BrO3/c1-11-16(5,20)8-6-13-15(3,4)14(18)7-9-17(11,13)10-21-12(2)19/h11,13-14,20H,6-10H2,1-5H3/t11-,13+,14+,16-,17+/m1/s1
InChIKeyWXQUNVBMBABPSJ-VJOHVRBBSA-N
XLogP3.92
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.32
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(3R,4S,4aR,7S,8aR)-7-bromo-3-hydroxy-3,4,8,8-tetramethyl-2,4,5,6,7,8a-hexahydro-1H-naphthalen-4a-yl]methyl acetate with MolForge

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Related Compounds

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2-[(1R,2S,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl acetate
CID 40539116
2-[(1S,2S,4aR,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl acetate
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(1-aminocyclopropyl)methyl acetate
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Frequently Asked Questions

What is the IUPAC name of [(3R,4S,4aR,7S,8aR)-7-bromo-3-hydroxy-3,4,8,8-tetramethyl-2,4,5,6,7,8a-hexahydro-1H-naphthalen-4a-yl]methyl acetate?
The IUPAC name of [(3R,4S,4aR,7S,8aR)-7-bromo-3-hydroxy-3,4,8,8-tetramethyl-2,4,5,6,7,8a-hexahydro-1H-naphthalen-4a-yl]methyl acetate (CID 66806803) is [(3R,4S,4aR,7S,8aR)-7-bromo-3-hydroxy-3,4,8,8-tetramethyl-2,4,5,6,7,8a-hexahydro-1H-naphthalen-4a-yl]methyl acetate.
What is the SMILES notation for [(3R,4S,4aR,7S,8aR)-7-bromo-3-hydroxy-3,4,8,8-tetramethyl-2,4,5,6,7,8a-hexahydro-1H-naphthalen-4a-yl]methyl acetate?
The canonical SMILES for [(3R,4S,4aR,7S,8aR)-7-bromo-3-hydroxy-3,4,8,8-tetramethyl-2,4,5,6,7,8a-hexahydro-1H-naphthalen-4a-yl]methyl acetate is CC(=O)OC[C@]12CC[C@H](Br)C(C)(C)[C@@H]1CC[C@@](C)(O)[C@H]2C.
What is the InChIKey of [(3R,4S,4aR,7S,8aR)-7-bromo-3-hydroxy-3,4,8,8-tetramethyl-2,4,5,6,7,8a-hexahydro-1H-naphthalen-4a-yl]methyl acetate?
The InChIKey is WXQUNVBMBABPSJ-VJOHVRBBSA-N. The full InChI is InChI=1S/C17H29BrO3/c1-11-16(5,20)8-6-13-15(3,4)14(18)7-9-17(11,13)10-21-12(2)19/h11,13-14,20H,6-10H2,1-5H3/t11-,13+,14+,16-,17+/m1/s1.
What are the key properties of [(3R,4S,4aR,7S,8aR)-7-bromo-3-hydroxy-3,4,8,8-tetramethyl-2,4,5,6,7,8a-hexahydro-1H-naphthalen-4a-yl]methyl acetate?
[(3R,4S,4aR,7S,8aR)-7-bromo-3-hydroxy-3,4,8,8-tetramethyl-2,4,5,6,7,8a-hexahydro-1H-naphthalen-4a-yl]methyl acetate has a molecular weight of 361.32 g/mol, XLogP of 3.92, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S,4aR,7S,8aR)-7-bromo-3-hydroxy-3,4,8,8-tetramethyl-2,4,5,6,7,8a-hexahydro-1H-naphthalen-4a-yl]methyl acetate is sourced from PubChem (CID 66806803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).