6-bromo-1-(3-hydroxy-3-methylpent-4-enyl)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-ol

C20H35BrO2 — CID 15628114

IUPAC6-bromo-1-(3-hydroxy-3-methylpent-4-enyl)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-ol
SMILESC=CC(C)(O)CCC1(O)C(C)CCC2C(C)(C)C(Br)CCC21C
InChIInChI=1S/C20H35BrO2/c1-7-18(5,22)12-13-20(23)14(2)8-9-15-17(3,4)16(21)10-11-19(15,20)6/h7,14-16,22-23H,1,8-13H2,2-6H3
InChIKeyRZGHGVYSEQLDBS-UHFFFAOYSA-N
MW387.40 g/mol
LogP5.07
Rot. Bonds4

About 6-bromo-1-(3-hydroxy-3-methylpent-4-enyl)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-ol

6-bromo-1-(3-hydroxy-3-methylpent-4-enyl)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-ol (PubChem CID 15628114) has the molecular formula C20H35BrO2 and a molecular weight of 387.40 g/mol. Its IUPAC name is 6-bromo-1-(3-hydroxy-3-methylpent-4-enyl)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-ol.

Molecular Properties

Compound Name6-bromo-1-(3-hydroxy-3-methylpent-4-enyl)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-ol
PubChem CID15628114
Molecular FormulaC20H35BrO2
Molecular Weight387.40 g/mol
Exact Mass386.18
IUPAC Name6-bromo-1-(3-hydroxy-3-methylpent-4-enyl)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-ol
SMILESC=CC(C)(O)CCC1(O)C(C)CCC2C(C)(C)C(Br)CCC21C
InChIInChI=1S/C20H35BrO2/c1-7-18(5,22)12-13-20(23)14(2)8-9-15-17(3,4)16(21)10-11-19(15,20)6/h7,14-16,22-23H,1,8-13H2,2-6H3
InChIKeyRZGHGVYSEQLDBS-UHFFFAOYSA-N
XLogP5.07
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.40
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3S)-5-[(1S,6R,8aS)-6-bromo-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-1-en-3-ol
CID 162959702
5-[(1R,2S,4aS)-1,2,4a,5-tetramethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-yl]-3-methylpent-1-en-3-ol
CID 91747317
5-[(3S)-3-bromo-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylpent-1-en-3-ol
CID 23425299
(4aR,8S,8aS)-8-[(3R)-3-hydroxy-3-methylpent-4-enyl]-4,4a,7,8-tetramethyl-5,6,7,8a-tetrahydro-1H-naphthalen-2-one
CID 129316698
(1S,4aR,8aR)-1-[(3S)-3-hydroxy-3-methylpent-4-enyl]-2,5,5,8a-tetramethyl-4a,6,7,8-tetrahydro-4H-naphthalen-1-ol
CID 163011909
(3S)-5-[(1R,2S,4aR,8aS)-2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-3-methylpent-1-en-3-ol
CID 91753171
5-(5-bromo-2,6,6-trimethylcyclohex-2-en-1-yl)-3-methylpent-1-en-3-ol
CID 72810966
(1S,2R,4aR,5S,8aR)-5-(hydroxymethyl)-2,5,8a-trimethyl-1-[(2E)-3-methylpenta-2,4-dienyl]-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-ol
CID 163078293
1-(3-hydroxy-3-methylpent-4-enyl)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,6-diol
CID 14705352
3,6-dimethylocta-1,7-diene-3,6-diol
CID 57150044
5-[(1R,2S,4aS,8aS)-1-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-yl]-3-methylidenepentanoic acid
CID 71307288
(1R,2R,4aS)-1-[(E)-5-hydroxy-3-methylpent-3-enyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-ol
CID 6442181

Frequently Asked Questions

What is the IUPAC name of 6-bromo-1-(3-hydroxy-3-methylpent-4-enyl)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-ol?
The IUPAC name of 6-bromo-1-(3-hydroxy-3-methylpent-4-enyl)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-ol (CID 15628114) is 6-bromo-1-(3-hydroxy-3-methylpent-4-enyl)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-ol.
What is the SMILES notation for 6-bromo-1-(3-hydroxy-3-methylpent-4-enyl)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-ol?
The canonical SMILES for 6-bromo-1-(3-hydroxy-3-methylpent-4-enyl)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-ol is C=CC(C)(O)CCC1(O)C(C)CCC2C(C)(C)C(Br)CCC21C.
What is the InChIKey of 6-bromo-1-(3-hydroxy-3-methylpent-4-enyl)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-ol?
The InChIKey is RZGHGVYSEQLDBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35BrO2/c1-7-18(5,22)12-13-20(23)14(2)8-9-15-17(3,4)16(21)10-11-19(15,20)6/h7,14-16,22-23H,1,8-13H2,2-6H3.
What are the key properties of 6-bromo-1-(3-hydroxy-3-methylpent-4-enyl)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-ol?
6-bromo-1-(3-hydroxy-3-methylpent-4-enyl)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-ol has a molecular weight of 387.40 g/mol, XLogP of 5.07, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-1-(3-hydroxy-3-methylpent-4-enyl)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-ol is sourced from PubChem (CID 15628114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).