[(4aR,5S,6R,8aS)-5-[(3S)-3-hydroxy-3-methylpent-4-enyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl acetate

C22H36O3 — CID 637218

IUPAC[(4aR,5S,6R,8aS)-5-[(3S)-3-hydroxy-3-methylpent-4-enyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl acetate
SMILESC=C[C@@](C)(O)CC[C@@]1(C)[C@H](C)CC[C@]2(C)C(COC(C)=O)=CCC[C@H]12
InChIInChI=1S/C22H36O3/c1-7-20(4,24)13-14-21(5)16(2)11-12-22(6)18(15-25-17(3)23)9-8-10-19(21)22/h7,9,16,19,24H,1,8,10-15H2,2-6H3/t16-,19-,20-,21+,22-/m1/s1
InChIKeyHMSAXXCDLFKNRA-CNPJFBIHSA-N
MW348.53 g/mol
LogP5.05
Rot. Bonds6

About [(4aR,5S,6R,8aS)-5-[(3S)-3-hydroxy-3-methylpent-4-enyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl acetate

[(4aR,5S,6R,8aS)-5-[(3S)-3-hydroxy-3-methylpent-4-enyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl acetate (PubChem CID 637218) has the molecular formula C22H36O3 and a molecular weight of 348.53 g/mol. Its IUPAC name is [(4aR,5S,6R,8aS)-5-[(3S)-3-hydroxy-3-methylpent-4-enyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl acetate.

Molecular Properties

Compound Name[(4aR,5S,6R,8aS)-5-[(3S)-3-hydroxy-3-methylpent-4-enyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl acetate
PubChem CID637218
Molecular FormulaC22H36O3
Molecular Weight348.53 g/mol
Exact Mass348.27
IUPAC Name[(4aR,5S,6R,8aS)-5-[(3S)-3-hydroxy-3-methylpent-4-enyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl acetate
SMILESC=C[C@@](C)(O)CC[C@@]1(C)[C@H](C)CC[C@]2(C)C(COC(C)=O)=CCC[C@H]12
InChIInChI=1S/C22H36O3/c1-7-20(4,24)13-14-21(5)16(2)11-12-22(6)18(15-25-17(3)23)9-8-10-19(21)22/h7,9,16,19,24H,1,8,10-15H2,2-6H3/t16-,19-,20-,21+,22-/m1/s1
InChIKeyHMSAXXCDLFKNRA-CNPJFBIHSA-N
XLogP5.05
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.53
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 [(4aR,5S,6R,8aS)-5-[(3S)-3-hydroxy-3-methylpent-4-enyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl acetate?
The IUPAC name of [(4aR,5S,6R,8aS)-5-[(3S)-3-hydroxy-3-methylpent-4-enyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl acetate (CID 637218) is [(4aR,5S,6R,8aS)-5-[(3S)-3-hydroxy-3-methylpent-4-enyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl acetate.
What is the SMILES notation for [(4aR,5S,6R,8aS)-5-[(3S)-3-hydroxy-3-methylpent-4-enyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl acetate?
The canonical SMILES for [(4aR,5S,6R,8aS)-5-[(3S)-3-hydroxy-3-methylpent-4-enyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl acetate is C=C[C@@](C)(O)CC[C@@]1(C)[C@H](C)CC[C@]2(C)C(COC(C)=O)=CCC[C@H]12.
What is the InChIKey of [(4aR,5S,6R,8aS)-5-[(3S)-3-hydroxy-3-methylpent-4-enyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl acetate?
The InChIKey is HMSAXXCDLFKNRA-CNPJFBIHSA-N. The full InChI is InChI=1S/C22H36O3/c1-7-20(4,24)13-14-21(5)16(2)11-12-22(6)18(15-25-17(3)23)9-8-10-19(21)22/h7,9,16,19,24H,1,8,10-15H2,2-6H3/t16-,19-,20-,21+,22-/m1/s1.
What are the key properties of [(4aR,5S,6R,8aS)-5-[(3S)-3-hydroxy-3-methylpent-4-enyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl acetate?
[(4aR,5S,6R,8aS)-5-[(3S)-3-hydroxy-3-methylpent-4-enyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl acetate has a molecular weight of 348.53 g/mol, XLogP of 5.05, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,5S,6R,8aS)-5-[(3S)-3-hydroxy-3-methylpent-4-enyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl acetate is sourced from PubChem (CID 637218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).