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

C24H38O5 — CID 11015016

IUPAC[(1S,2R,3S,4R)-1-acetyloxy-4-(3-hydroxy-3-methylpent-4-enyl)-3,4,8,8-tetramethyl-1,2,3,5,6,7-hexahydronaphthalen-2-yl] acetate
SMILESC=CC(C)(O)CC[C@@]1(C)C2=C([C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1C)C(C)(C)CCC2
InChIInChI=1S/C24H38O5/c1-9-23(7,27)13-14-24(8)15(2)20(28-16(3)25)21(29-17(4)26)19-18(24)11-10-12-22(19,5)6/h9,15,20-21,27H,1,10-14H2,2-8H3/t15-,20-,21+,23?,24-/m1/s1
InChIKeyJSGVRMXIAILPPO-FWPWNEHFSA-N
MW406.56 g/mol
LogP4.73
Rot. Bonds6

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

[(1S,2R,3S,4R)-1-acetyloxy-4-(3-hydroxy-3-methylpent-4-enyl)-3,4,8,8-tetramethyl-1,2,3,5,6,7-hexahydronaphthalen-2-yl] acetate (PubChem CID 11015016) has the molecular formula C24H38O5 and a molecular weight of 406.56 g/mol. Its IUPAC name is [(1S,2R,3S,4R)-1-acetyloxy-4-(3-hydroxy-3-methylpent-4-enyl)-3,4,8,8-tetramethyl-1,2,3,5,6,7-hexahydronaphthalen-2-yl] acetate.

Molecular Properties

Compound Name[(1S,2R,3S,4R)-1-acetyloxy-4-(3-hydroxy-3-methylpent-4-enyl)-3,4,8,8-tetramethyl-1,2,3,5,6,7-hexahydronaphthalen-2-yl] acetate
PubChem CID11015016
Molecular FormulaC24H38O5
Molecular Weight406.56 g/mol
Exact Mass406.27
IUPAC Name[(1S,2R,3S,4R)-1-acetyloxy-4-(3-hydroxy-3-methylpent-4-enyl)-3,4,8,8-tetramethyl-1,2,3,5,6,7-hexahydronaphthalen-2-yl] acetate
SMILESC=CC(C)(O)CC[C@@]1(C)C2=C([C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1C)C(C)(C)CCC2
InChIInChI=1S/C24H38O5/c1-9-23(7,27)13-14-24(8)15(2)20(28-16(3)25)21(29-17(4)26)19-18(24)11-10-12-22(19,5)6/h9,15,20-21,27H,1,10-14H2,2-8H3/t15-,20-,21+,23?,24-/m1/s1
InChIKeyJSGVRMXIAILPPO-FWPWNEHFSA-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'}

Analyze [(1S,2R,3S,4R)-1-acetyloxy-4-(3-hydroxy-3-methylpent-4-enyl)-3,4,8,8-tetramethyl-1,2,3,5,6,7-hexahydronaphthalen-2-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3S,4R)-1-acetyloxy-4-(3-hydroxy-3-methylpent-4-enyl)-3,4,8,8-tetramethyl-1,2,3,5,6,7-hexahydronaphthalen-2-yl] acetate?
The IUPAC name of [(1S,2R,3S,4R)-1-acetyloxy-4-(3-hydroxy-3-methylpent-4-enyl)-3,4,8,8-tetramethyl-1,2,3,5,6,7-hexahydronaphthalen-2-yl] acetate (CID 11015016) is [(1S,2R,3S,4R)-1-acetyloxy-4-(3-hydroxy-3-methylpent-4-enyl)-3,4,8,8-tetramethyl-1,2,3,5,6,7-hexahydronaphthalen-2-yl] acetate.
What is the SMILES notation for [(1S,2R,3S,4R)-1-acetyloxy-4-(3-hydroxy-3-methylpent-4-enyl)-3,4,8,8-tetramethyl-1,2,3,5,6,7-hexahydronaphthalen-2-yl] acetate?
The canonical SMILES for [(1S,2R,3S,4R)-1-acetyloxy-4-(3-hydroxy-3-methylpent-4-enyl)-3,4,8,8-tetramethyl-1,2,3,5,6,7-hexahydronaphthalen-2-yl] acetate is C=CC(C)(O)CC[C@@]1(C)C2=C([C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1C)C(C)(C)CCC2.
What is the InChIKey of [(1S,2R,3S,4R)-1-acetyloxy-4-(3-hydroxy-3-methylpent-4-enyl)-3,4,8,8-tetramethyl-1,2,3,5,6,7-hexahydronaphthalen-2-yl] acetate?
The InChIKey is JSGVRMXIAILPPO-FWPWNEHFSA-N. The full InChI is InChI=1S/C24H38O5/c1-9-23(7,27)13-14-24(8)15(2)20(28-16(3)25)21(29-17(4)26)19-18(24)11-10-12-22(19,5)6/h9,15,20-21,27H,1,10-14H2,2-8H3/t15-,20-,21+,23?,24-/m1/s1.
What are the key properties of [(1S,2R,3S,4R)-1-acetyloxy-4-(3-hydroxy-3-methylpent-4-enyl)-3,4,8,8-tetramethyl-1,2,3,5,6,7-hexahydronaphthalen-2-yl] acetate?
[(1S,2R,3S,4R)-1-acetyloxy-4-(3-hydroxy-3-methylpent-4-enyl)-3,4,8,8-tetramethyl-1,2,3,5,6,7-hexahydronaphthalen-2-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 [(1S,2R,3S,4R)-1-acetyloxy-4-(3-hydroxy-3-methylpent-4-enyl)-3,4,8,8-tetramethyl-1,2,3,5,6,7-hexahydronaphthalen-2-yl] acetate is sourced from PubChem (CID 11015016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).