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

C24H38O5 — CID 18008143

IUPAC[2-acetyloxy-4-(3-hydroxy-3-methylpent-4-enyl)-3,4a,8,8-tetramethyl-1,2,5,6,7,8a-hexahydronaphthalen-1-yl] acetate
SMILESC=CC(C)(O)CCC1=C(C)C(OC(C)=O)C(OC(C)=O)C2C(C)(C)CCCC12C
InChIInChI=1S/C24H38O5/c1-9-23(7,27)14-11-18-15(2)19(28-16(3)25)20(29-17(4)26)21-22(5,6)12-10-13-24(18,21)8/h9,19-21,27H,1,10-14H2,2-8H3
InChIKeyJVKGUKYXQMTNOK-UHFFFAOYSA-N
MW406.56 g/mol
LogP4.73
Rot. Bonds6

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

[2-acetyloxy-4-(3-hydroxy-3-methylpent-4-enyl)-3,4a,8,8-tetramethyl-1,2,5,6,7,8a-hexahydronaphthalen-1-yl] acetate (PubChem CID 18008143) has the molecular formula C24H38O5 and a molecular weight of 406.56 g/mol. Its IUPAC name is [2-acetyloxy-4-(3-hydroxy-3-methylpent-4-enyl)-3,4a,8,8-tetramethyl-1,2,5,6,7,8a-hexahydronaphthalen-1-yl] acetate.

Molecular Properties

Compound Name[2-acetyloxy-4-(3-hydroxy-3-methylpent-4-enyl)-3,4a,8,8-tetramethyl-1,2,5,6,7,8a-hexahydronaphthalen-1-yl] acetate
PubChem CID18008143
Molecular FormulaC24H38O5
Molecular Weight406.56 g/mol
Exact Mass406.27
IUPAC Name[2-acetyloxy-4-(3-hydroxy-3-methylpent-4-enyl)-3,4a,8,8-tetramethyl-1,2,5,6,7,8a-hexahydronaphthalen-1-yl] acetate
SMILESC=CC(C)(O)CCC1=C(C)C(OC(C)=O)C(OC(C)=O)C2C(C)(C)CCCC12C
InChIInChI=1S/C24H38O5/c1-9-23(7,27)14-11-18-15(2)19(28-16(3)25)20(29-17(4)26)21-22(5,6)12-10-13-24(18,21)8/h9,19-21,27H,1,10-14H2,2-8H3
InChIKeyJVKGUKYXQMTNOK-UHFFFAOYSA-N
XLogP4.73
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.56
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-acetyloxy-4-(3-hydroxy-3-methylpent-4-enyl)-3,4a,8,8-tetramethyl-1,2,5,6,7,8a-hexahydronaphthalen-1-yl] acetate?
The IUPAC name of [2-acetyloxy-4-(3-hydroxy-3-methylpent-4-enyl)-3,4a,8,8-tetramethyl-1,2,5,6,7,8a-hexahydronaphthalen-1-yl] acetate (CID 18008143) is [2-acetyloxy-4-(3-hydroxy-3-methylpent-4-enyl)-3,4a,8,8-tetramethyl-1,2,5,6,7,8a-hexahydronaphthalen-1-yl] acetate.
What is the SMILES notation for [2-acetyloxy-4-(3-hydroxy-3-methylpent-4-enyl)-3,4a,8,8-tetramethyl-1,2,5,6,7,8a-hexahydronaphthalen-1-yl] acetate?
The canonical SMILES for [2-acetyloxy-4-(3-hydroxy-3-methylpent-4-enyl)-3,4a,8,8-tetramethyl-1,2,5,6,7,8a-hexahydronaphthalen-1-yl] acetate is C=CC(C)(O)CCC1=C(C)C(OC(C)=O)C(OC(C)=O)C2C(C)(C)CCCC12C.
What is the InChIKey of [2-acetyloxy-4-(3-hydroxy-3-methylpent-4-enyl)-3,4a,8,8-tetramethyl-1,2,5,6,7,8a-hexahydronaphthalen-1-yl] acetate?
The InChIKey is JVKGUKYXQMTNOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38O5/c1-9-23(7,27)14-11-18-15(2)19(28-16(3)25)20(29-17(4)26)21-22(5,6)12-10-13-24(18,21)8/h9,19-21,27H,1,10-14H2,2-8H3.
What are the key properties of [2-acetyloxy-4-(3-hydroxy-3-methylpent-4-enyl)-3,4a,8,8-tetramethyl-1,2,5,6,7,8a-hexahydronaphthalen-1-yl] acetate?
[2-acetyloxy-4-(3-hydroxy-3-methylpent-4-enyl)-3,4a,8,8-tetramethyl-1,2,5,6,7,8a-hexahydronaphthalen-1-yl] acetate has a molecular weight of 406.56 g/mol, XLogP of 4.73, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-acetyloxy-4-(3-hydroxy-3-methylpent-4-enyl)-3,4a,8,8-tetramethyl-1,2,5,6,7,8a-hexahydronaphthalen-1-yl] acetate is sourced from PubChem (CID 18008143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).