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

C22H36O4 — CID 11143042

IUPAC[(1S,2R,3S,4R)-2-hydroxy-4-(3-hydroxy-3-methylpent-4-enyl)-3,4,8,8-tetramethyl-1,2,3,5,6,7-hexahydronaphthalen-1-yl] acetate
SMILESC=CC(C)(O)CC[C@@]1(C)C2=C([C@H](OC(C)=O)[C@H](O)[C@H]1C)C(C)(C)CCC2
InChIInChI=1S/C22H36O4/c1-8-21(6,25)12-13-22(7)14(2)18(24)19(26-15(3)23)17-16(22)10-9-11-20(17,4)5/h8,14,18-19,24-25H,1,9-13H2,2-7H3/t14-,18-,19+,21?,22-/m1/s1
InChIKeyHEUKTFJGHNRGIR-VVPBWZQQSA-N
MW364.53 g/mol
LogP4.16
Rot. Bonds5

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

[(1S,2R,3S,4R)-2-hydroxy-4-(3-hydroxy-3-methylpent-4-enyl)-3,4,8,8-tetramethyl-1,2,3,5,6,7-hexahydronaphthalen-1-yl] acetate (PubChem CID 11143042) has the molecular formula C22H36O4 and a molecular weight of 364.53 g/mol. Its IUPAC name is [(1S,2R,3S,4R)-2-hydroxy-4-(3-hydroxy-3-methylpent-4-enyl)-3,4,8,8-tetramethyl-1,2,3,5,6,7-hexahydronaphthalen-1-yl] acetate.

Molecular Properties

Compound Name[(1S,2R,3S,4R)-2-hydroxy-4-(3-hydroxy-3-methylpent-4-enyl)-3,4,8,8-tetramethyl-1,2,3,5,6,7-hexahydronaphthalen-1-yl] acetate
PubChem CID11143042
Molecular FormulaC22H36O4
Molecular Weight364.53 g/mol
Exact Mass364.26
IUPAC Name[(1S,2R,3S,4R)-2-hydroxy-4-(3-hydroxy-3-methylpent-4-enyl)-3,4,8,8-tetramethyl-1,2,3,5,6,7-hexahydronaphthalen-1-yl] acetate
SMILESC=CC(C)(O)CC[C@@]1(C)C2=C([C@H](OC(C)=O)[C@H](O)[C@H]1C)C(C)(C)CCC2
InChIInChI=1S/C22H36O4/c1-8-21(6,25)12-13-22(7)14(2)18(24)19(26-15(3)23)17-16(22)10-9-11-20(17,4)5/h8,14,18-19,24-25H,1,9-13H2,2-7H3/t14-,18-,19+,21?,22-/m1/s1
InChIKeyHEUKTFJGHNRGIR-VVPBWZQQSA-N
XLogP4.16
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.53
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3S,4R)-2-hydroxy-4-(3-hydroxy-3-methylpent-4-enyl)-3,4,8,8-tetramethyl-1,2,3,5,6,7-hexahydronaphthalen-1-yl] acetate?
The IUPAC name of [(1S,2R,3S,4R)-2-hydroxy-4-(3-hydroxy-3-methylpent-4-enyl)-3,4,8,8-tetramethyl-1,2,3,5,6,7-hexahydronaphthalen-1-yl] acetate (CID 11143042) is [(1S,2R,3S,4R)-2-hydroxy-4-(3-hydroxy-3-methylpent-4-enyl)-3,4,8,8-tetramethyl-1,2,3,5,6,7-hexahydronaphthalen-1-yl] acetate.
What is the SMILES notation for [(1S,2R,3S,4R)-2-hydroxy-4-(3-hydroxy-3-methylpent-4-enyl)-3,4,8,8-tetramethyl-1,2,3,5,6,7-hexahydronaphthalen-1-yl] acetate?
The canonical SMILES for [(1S,2R,3S,4R)-2-hydroxy-4-(3-hydroxy-3-methylpent-4-enyl)-3,4,8,8-tetramethyl-1,2,3,5,6,7-hexahydronaphthalen-1-yl] acetate is C=CC(C)(O)CC[C@@]1(C)C2=C([C@H](OC(C)=O)[C@H](O)[C@H]1C)C(C)(C)CCC2.
What is the InChIKey of [(1S,2R,3S,4R)-2-hydroxy-4-(3-hydroxy-3-methylpent-4-enyl)-3,4,8,8-tetramethyl-1,2,3,5,6,7-hexahydronaphthalen-1-yl] acetate?
The InChIKey is HEUKTFJGHNRGIR-VVPBWZQQSA-N. The full InChI is InChI=1S/C22H36O4/c1-8-21(6,25)12-13-22(7)14(2)18(24)19(26-15(3)23)17-16(22)10-9-11-20(17,4)5/h8,14,18-19,24-25H,1,9-13H2,2-7H3/t14-,18-,19+,21?,22-/m1/s1.
What are the key properties of [(1S,2R,3S,4R)-2-hydroxy-4-(3-hydroxy-3-methylpent-4-enyl)-3,4,8,8-tetramethyl-1,2,3,5,6,7-hexahydronaphthalen-1-yl] acetate?
[(1S,2R,3S,4R)-2-hydroxy-4-(3-hydroxy-3-methylpent-4-enyl)-3,4,8,8-tetramethyl-1,2,3,5,6,7-hexahydronaphthalen-1-yl] acetate has a molecular weight of 364.53 g/mol, XLogP of 4.16, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,3S,4R)-2-hydroxy-4-(3-hydroxy-3-methylpent-4-enyl)-3,4,8,8-tetramethyl-1,2,3,5,6,7-hexahydronaphthalen-1-yl] acetate is sourced from PubChem (CID 11143042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).