(1R,4R,4aR,7R,8aR)-4-bromo-1,4a-dimethyl-7-prop-1-en-2-yl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-ol

C15H25BrO — CID 163108210

IUPAC(1R,4R,4aR,7R,8aR)-4-bromo-1,4a-dimethyl-7-prop-1-en-2-yl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-ol
SMILESC=C(C)[C@@H]1CC[C@@]2(C)[C@H](Br)CC[C@@](C)(O)[C@@H]2C1
InChIInChI=1S/C15H25BrO/c1-10(2)11-5-7-14(3)12(9-11)15(4,17)8-6-13(14)16/h11-13,17H,1,5-9H2,2-4H3/t11-,12-,13-,14-,15-/m1/s1
InChIKeyDHDVAVKPPXGHEQ-KJWHEZOQSA-N
MW301.27 g/mol
LogP4.29
Rot. Bonds1

About (1R,4R,4aR,7R,8aR)-4-bromo-1,4a-dimethyl-7-prop-1-en-2-yl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-ol

(1R,4R,4aR,7R,8aR)-4-bromo-1,4a-dimethyl-7-prop-1-en-2-yl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-ol (PubChem CID 163108210) has the molecular formula C15H25BrO and a molecular weight of 301.27 g/mol. Its IUPAC name is (1R,4R,4aR,7R,8aR)-4-bromo-1,4a-dimethyl-7-prop-1-en-2-yl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-ol.

Molecular Properties

Compound Name(1R,4R,4aR,7R,8aR)-4-bromo-1,4a-dimethyl-7-prop-1-en-2-yl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-ol
PubChem CID163108210
Molecular FormulaC15H25BrO
Molecular Weight301.27 g/mol
Exact Mass300.11
IUPAC Name(1R,4R,4aR,7R,8aR)-4-bromo-1,4a-dimethyl-7-prop-1-en-2-yl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-ol
SMILESC=C(C)[C@@H]1CC[C@@]2(C)[C@H](Br)CC[C@@](C)(O)[C@@H]2C1
InChIInChI=1S/C15H25BrO/c1-10(2)11-5-7-14(3)12(9-11)15(4,17)8-6-13(14)16/h11-13,17H,1,5-9H2,2-4H3/t11-,12-,13-,14-,15-/m1/s1
InChIKeyDHDVAVKPPXGHEQ-KJWHEZOQSA-N
XLogP4.29
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.27
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (1R,4R,4aR,7R,8aR)-4-bromo-1,4a-dimethyl-7-prop-1-en-2-yl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-ol with MolForge

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Related Compounds

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CID 57391671
(1S,2R,4S)-1-methyl-4-prop-1-en-2-ylcyclohexane-1,2-diol
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CID 71719409
cis-(1R,4R)-2-[(2R,5R)-2-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohexyl]tellanyl-1-methyl-4-prop-1-en-2-ylcyclohexan-1-ol
CID 177393311
8-bromo-5,8a-dimethyl-3-prop-1-en-2-yl-2,3,4,4a,7,8-hexahydro-1H-naphthalene
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CID 71520154
(1S,2S,4R)-2-(azepan-1-yl)-1-methyl-4-prop-1-en-2-ylcyclohexan-1-ol
CID 15906521
(1S,4aS,7S,8aR)-1-bromo-1,4a-dimethyl-7-prop-1-en-2-yl-6,7,8,8a-tetrahydro-5H-naphthalen-2-one
CID 11011928
1-[(5R)-2-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohexyl]piperidin-1-ium-4-carboxylic acid
CID 59881057
(3R,4R,7S,7aS)-7-bromo-3-[(1R)-1-hydroxy-2-methylprop-2-enyl]-4,7a-dimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ol
CID 23424667
(1R,2R,4S)-1-methyl-2-(propan-2-ylamino)-4-prop-1-en-2-ylcyclohexan-1-ol
CID 59881047
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CID 162838745

Frequently Asked Questions

What is the IUPAC name of (1R,4R,4aR,7R,8aR)-4-bromo-1,4a-dimethyl-7-prop-1-en-2-yl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-ol?
The IUPAC name of (1R,4R,4aR,7R,8aR)-4-bromo-1,4a-dimethyl-7-prop-1-en-2-yl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-ol (CID 163108210) is (1R,4R,4aR,7R,8aR)-4-bromo-1,4a-dimethyl-7-prop-1-en-2-yl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-ol.
What is the SMILES notation for (1R,4R,4aR,7R,8aR)-4-bromo-1,4a-dimethyl-7-prop-1-en-2-yl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-ol?
The canonical SMILES for (1R,4R,4aR,7R,8aR)-4-bromo-1,4a-dimethyl-7-prop-1-en-2-yl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-ol is C=C(C)[C@@H]1CC[C@@]2(C)[C@H](Br)CC[C@@](C)(O)[C@@H]2C1.
What is the InChIKey of (1R,4R,4aR,7R,8aR)-4-bromo-1,4a-dimethyl-7-prop-1-en-2-yl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-ol?
The InChIKey is DHDVAVKPPXGHEQ-KJWHEZOQSA-N. The full InChI is InChI=1S/C15H25BrO/c1-10(2)11-5-7-14(3)12(9-11)15(4,17)8-6-13(14)16/h11-13,17H,1,5-9H2,2-4H3/t11-,12-,13-,14-,15-/m1/s1.
What are the key properties of (1R,4R,4aR,7R,8aR)-4-bromo-1,4a-dimethyl-7-prop-1-en-2-yl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-ol?
(1R,4R,4aR,7R,8aR)-4-bromo-1,4a-dimethyl-7-prop-1-en-2-yl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-ol has a molecular weight of 301.27 g/mol, XLogP of 4.29, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,4aR,7R,8aR)-4-bromo-1,4a-dimethyl-7-prop-1-en-2-yl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-ol is sourced from PubChem (CID 163108210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).