[5-(6-hydroxy-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl)-3-methylpent-2-enyl] 3-methylbutanoate

C25H42O3 — CID 162876763

IUPAC[5-(6-hydroxy-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl)-3-methylpent-2-enyl] 3-methylbutanoate
SMILESCC(=CCOC(=O)CC(C)C)CCC1C(C)=CCC2C(C)(C)C(O)CCC12C
InChIInChI=1S/C25H42O3/c1-17(2)16-23(27)28-15-13-18(3)8-10-20-19(4)9-11-21-24(5,6)22(26)12-14-25(20,21)7/h9,13,17,20-22,26H,8,10-12,14-16H2,1-7H3
InChIKeyBENJKNYADAOTQA-UHFFFAOYSA-N
MW390.61 g/mol
LogP6.07
Rot. Bonds7

About [5-(6-hydroxy-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl)-3-methylpent-2-enyl] 3-methylbutanoate

[5-(6-hydroxy-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl)-3-methylpent-2-enyl] 3-methylbutanoate (PubChem CID 162876763) has the molecular formula C25H42O3 and a molecular weight of 390.61 g/mol. Its IUPAC name is [5-(6-hydroxy-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl)-3-methylpent-2-enyl] 3-methylbutanoate.

Molecular Properties

Compound Name[5-(6-hydroxy-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl)-3-methylpent-2-enyl] 3-methylbutanoate
PubChem CID162876763
Molecular FormulaC25H42O3
Molecular Weight390.61 g/mol
Exact Mass390.31
IUPAC Name[5-(6-hydroxy-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl)-3-methylpent-2-enyl] 3-methylbutanoate
SMILESCC(=CCOC(=O)CC(C)C)CCC1C(C)=CCC2C(C)(C)C(O)CCC12C
InChIInChI=1S/C25H42O3/c1-17(2)16-23(27)28-15-13-18(3)8-10-20-19(4)9-11-21-24(5,6)22(26)12-14-25(20,21)7/h9,13,17,20-22,26H,8,10-12,14-16H2,1-7H3
InChIKeyBENJKNYADAOTQA-UHFFFAOYSA-N
XLogP6.07
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.61
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-[5-(6-hydroxy-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl)-3-methylpent-2-enoxy]-4-methylpentan-2-one
CID 163105562
(2S,4aR,5R,8aS)-5-[(E)-5-hydroxy-3-methylpent-3-enyl]-1,1,4a,6-tetramethyl-2,3,4,5,8,8a-hexahydronaphthalen-2-ol
CID 163092020
3-[[(2S,4aS,5R,8aS)-1,1,4a,6-tetramethyl-5-[(E)-3-methyl-5-[(3S)-3-methylpentanoyl]oxypent-3-enyl]-2,3,4,5,8,8a-hexahydronaphthalen-2-yl]oxy]-3-oxopropanoic acid
CID 162963458
(2S,4aR)-1,1,4a,6-tetramethyl-5-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-2,3,4,5,8,8a-hexahydronaphthalen-2-ol
CID 5320666
(2S,4aR,5S,8aR)-1,1,4a,6-tetramethyl-5-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-2,3,4,5,8,8a-hexahydronaphthalen-2-ol
CID 162882007
methyl 5-[(1S,4aR,6R,8aR)-6-hydroxy-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentanoate
CID 23983742
(6-hydroxy-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl)methyl acetate
CID 72751362
[(3S)-5-[(1S,4aR,6S,8aR)-6-hydroxy-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentyl] formate
CID 100914075
(2S,4aS,5R,8aR)-5-(hydroxymethyl)-1,1,4a,6-tetramethyl-2,3,4,5,8,8a-hexahydronaphthalen-2-ol
CID 135066668
5-(6-acetyloxy-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl)-3-methylpent-2-enoic acid
CID 162991598
(2S,4aR,5S,8aR)-5-[2-[(1S,2R,4aR,6S,8aR)-6-hydroxy-2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]ethyl]-1,1,4a,6-tetramethyl-2,3,4,5,8,8a-hexahydronaphthalen-2-ol
CID 162924408
8-[(1R,4aR,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-6-methyloct-5-en-2-one
CID 7075679

Frequently Asked Questions

What is the IUPAC name of [5-(6-hydroxy-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl)-3-methylpent-2-enyl] 3-methylbutanoate?
The IUPAC name of [5-(6-hydroxy-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl)-3-methylpent-2-enyl] 3-methylbutanoate (CID 162876763) is [5-(6-hydroxy-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl)-3-methylpent-2-enyl] 3-methylbutanoate.
What is the SMILES notation for [5-(6-hydroxy-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl)-3-methylpent-2-enyl] 3-methylbutanoate?
The canonical SMILES for [5-(6-hydroxy-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl)-3-methylpent-2-enyl] 3-methylbutanoate is CC(=CCOC(=O)CC(C)C)CCC1C(C)=CCC2C(C)(C)C(O)CCC12C.
What is the InChIKey of [5-(6-hydroxy-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl)-3-methylpent-2-enyl] 3-methylbutanoate?
The InChIKey is BENJKNYADAOTQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H42O3/c1-17(2)16-23(27)28-15-13-18(3)8-10-20-19(4)9-11-21-24(5,6)22(26)12-14-25(20,21)7/h9,13,17,20-22,26H,8,10-12,14-16H2,1-7H3.
What are the key properties of [5-(6-hydroxy-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl)-3-methylpent-2-enyl] 3-methylbutanoate?
[5-(6-hydroxy-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl)-3-methylpent-2-enyl] 3-methylbutanoate has a molecular weight of 390.61 g/mol, XLogP of 6.07, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(6-hydroxy-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl)-3-methylpent-2-enyl] 3-methylbutanoate is sourced from PubChem (CID 162876763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).