5-[6-bromo-2-(3-hydroxy-3-methylpent-4-enyl)-1-methyl-3-methylidenecyclohexyl]-2-methylpentane-2,3-diol

C20H35BrO3 — CID 162970337

IUPAC5-[6-bromo-2-(3-hydroxy-3-methylpent-4-enyl)-1-methyl-3-methylidenecyclohexyl]-2-methylpentane-2,3-diol
SMILESC=CC(C)(O)CCC1C(=C)CCC(Br)C1(C)CCC(O)C(C)(C)O
InChIInChI=1S/C20H35BrO3/c1-7-19(5,24)12-10-15-14(2)8-9-16(21)20(15,6)13-11-17(22)18(3,4)23/h7,15-17,22-24H,1-2,8-13H2,3-6H3
InChIKeyMCXOWUJCEYTICG-UHFFFAOYSA-N
MW403.40 g/mol
LogP4.35
Rot. Bonds8

About 5-[6-bromo-2-(3-hydroxy-3-methylpent-4-enyl)-1-methyl-3-methylidenecyclohexyl]-2-methylpentane-2,3-diol

5-[6-bromo-2-(3-hydroxy-3-methylpent-4-enyl)-1-methyl-3-methylidenecyclohexyl]-2-methylpentane-2,3-diol (PubChem CID 162970337) has the molecular formula C20H35BrO3 and a molecular weight of 403.40 g/mol. Its IUPAC name is 5-[6-bromo-2-(3-hydroxy-3-methylpent-4-enyl)-1-methyl-3-methylidenecyclohexyl]-2-methylpentane-2,3-diol.

Molecular Properties

Compound Name5-[6-bromo-2-(3-hydroxy-3-methylpent-4-enyl)-1-methyl-3-methylidenecyclohexyl]-2-methylpentane-2,3-diol
PubChem CID162970337
Molecular FormulaC20H35BrO3
Molecular Weight403.40 g/mol
Exact Mass402.18
IUPAC Name5-[6-bromo-2-(3-hydroxy-3-methylpent-4-enyl)-1-methyl-3-methylidenecyclohexyl]-2-methylpentane-2,3-diol
SMILESC=CC(C)(O)CCC1C(=C)CCC(Br)C1(C)CCC(O)C(C)(C)O
InChIInChI=1S/C20H35BrO3/c1-7-19(5,24)12-10-15-14(2)8-9-16(21)20(15,6)13-11-17(22)18(3,4)23/h7,15-17,22-24H,1-2,8-13H2,3-6H3
InChIKeyMCXOWUJCEYTICG-UHFFFAOYSA-N
XLogP4.35
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.40
LogP ≤ 54.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

5-[(3S)-3-bromo-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylpent-1-en-3-ol
CID 23425299
(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
(3S)-5-[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylpent-1-en-3-ol
CID 154497742
5-[(1R,8aR)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-1-en-3-ol
CID 166035410
(2S,4aR,8S,8aS)-8-[(3S)-3-hydroxy-3-methylpent-4-enyl]-4,4,8a-trimethyl-7-methylidene-2,3,4a,5,6,8-hexahydro-1H-naphthalen-2-ol
CID 163092938
(3S)-5-[(5S,8aR)-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-1-en-3-ol
CID 6708597
5-(5-bromo-2,6,6-trimethylcyclohex-2-en-1-yl)-3-methylpent-1-en-3-ol
CID 72810966
methyl (1R,4aR,5S,8aR)-5-[(3S)-3-hydroxy-3-methylpent-4-enyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
CID 162950880
(4aS,8R,8aS)-8-[(3R)-3-hydroxy-3-methylpent-4-enyl]-4,4,8a-trimethyl-7-methylidene-1,2,3,5,6,8-hexahydronaphthalen-4a-ol
CID 15275882
8-(3-hydroxy-3-methylpent-4-enyl)-4,4,8a-trimethyl-7-methylidene-1,2,3,5,6,8-hexahydronaphthalen-4a-ol
CID 163094722
5-[8a-(hydroxymethyl)-5-methyl-2-methylidene-1,3,4,4a,5,6,7,8-octahydronaphthalen-1-yl]-3-methylpent-1-en-3-ol
CID 557141
6-(4a,5,8a-trimethyl-2-methylidene-3,4,5,6,7,8-hexahydro-1H-naphthalen-1-yl)-3-methylhex-1-en-3-ol
CID 163107799

Frequently Asked Questions

What is the IUPAC name of 5-[6-bromo-2-(3-hydroxy-3-methylpent-4-enyl)-1-methyl-3-methylidenecyclohexyl]-2-methylpentane-2,3-diol?
The IUPAC name of 5-[6-bromo-2-(3-hydroxy-3-methylpent-4-enyl)-1-methyl-3-methylidenecyclohexyl]-2-methylpentane-2,3-diol (CID 162970337) is 5-[6-bromo-2-(3-hydroxy-3-methylpent-4-enyl)-1-methyl-3-methylidenecyclohexyl]-2-methylpentane-2,3-diol.
What is the SMILES notation for 5-[6-bromo-2-(3-hydroxy-3-methylpent-4-enyl)-1-methyl-3-methylidenecyclohexyl]-2-methylpentane-2,3-diol?
The canonical SMILES for 5-[6-bromo-2-(3-hydroxy-3-methylpent-4-enyl)-1-methyl-3-methylidenecyclohexyl]-2-methylpentane-2,3-diol is C=CC(C)(O)CCC1C(=C)CCC(Br)C1(C)CCC(O)C(C)(C)O.
What is the InChIKey of 5-[6-bromo-2-(3-hydroxy-3-methylpent-4-enyl)-1-methyl-3-methylidenecyclohexyl]-2-methylpentane-2,3-diol?
The InChIKey is MCXOWUJCEYTICG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35BrO3/c1-7-19(5,24)12-10-15-14(2)8-9-16(21)20(15,6)13-11-17(22)18(3,4)23/h7,15-17,22-24H,1-2,8-13H2,3-6H3.
What are the key properties of 5-[6-bromo-2-(3-hydroxy-3-methylpent-4-enyl)-1-methyl-3-methylidenecyclohexyl]-2-methylpentane-2,3-diol?
5-[6-bromo-2-(3-hydroxy-3-methylpent-4-enyl)-1-methyl-3-methylidenecyclohexyl]-2-methylpentane-2,3-diol has a molecular weight of 403.40 g/mol, XLogP of 4.35, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-bromo-2-(3-hydroxy-3-methylpent-4-enyl)-1-methyl-3-methylidenecyclohexyl]-2-methylpentane-2,3-diol is sourced from PubChem (CID 162970337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).