[5-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentyl] acetate

C22H38O2 — CID 14137621

IUPAC[5-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentyl] acetate
SMILESCC(=O)OCCC(C)CC[C@@]1(C)[C@H](C)CC[C@@]2(C)C(C)=CCC[C@H]12
InChIInChI=1S/C22H38O2/c1-16(12-15-24-19(4)23)10-13-21(5)18(3)11-14-22(6)17(2)8-7-9-20(21)22/h8,16,18,20H,7,9-15H2,1-6H3/t16?,18-,20-,21+,22+/m1/s1
InChIKeyIZHNZMDHAHPXDR-GJGCHEBNSA-N
MW334.54 g/mol
LogP6.15
Rot. Bonds6

About [5-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentyl] acetate

[5-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentyl] acetate (PubChem CID 14137621) has the molecular formula C22H38O2 and a molecular weight of 334.54 g/mol. Its IUPAC name is [5-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentyl] acetate.

Molecular Properties

Compound Name[5-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentyl] acetate
PubChem CID14137621
Molecular FormulaC22H38O2
Molecular Weight334.54 g/mol
Exact Mass334.29
IUPAC Name[5-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentyl] acetate
SMILESCC(=O)OCCC(C)CC[C@@]1(C)[C@H](C)CC[C@@]2(C)C(C)=CCC[C@H]12
InChIInChI=1S/C22H38O2/c1-16(12-15-24-19(4)23)10-13-21(5)18(3)11-14-22(6)17(2)8-7-9-20(21)22/h8,16,18,20H,7,9-15H2,1-6H3/t16?,18-,20-,21+,22+/m1/s1
InChIKeyIZHNZMDHAHPXDR-GJGCHEBNSA-N
XLogP6.15
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.54
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 [5-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentyl] acetate?
The IUPAC name of [5-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentyl] acetate (CID 14137621) is [5-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentyl] acetate.
What is the SMILES notation for [5-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentyl] acetate?
The canonical SMILES for [5-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentyl] acetate is CC(=O)OCCC(C)CC[C@@]1(C)[C@H](C)CC[C@@]2(C)C(C)=CCC[C@H]12.
What is the InChIKey of [5-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentyl] acetate?
The InChIKey is IZHNZMDHAHPXDR-GJGCHEBNSA-N. The full InChI is InChI=1S/C22H38O2/c1-16(12-15-24-19(4)23)10-13-21(5)18(3)11-14-22(6)17(2)8-7-9-20(21)22/h8,16,18,20H,7,9-15H2,1-6H3/t16?,18-,20-,21+,22+/m1/s1.
What are the key properties of [5-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentyl] acetate?
[5-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentyl] acetate has a molecular weight of 334.54 g/mol, XLogP of 6.15, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentyl] acetate is sourced from PubChem (CID 14137621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).