(1R,5R,7S)-4-hydroxy-7-(2-hydroxypropan-2-yl)-1-methyl-5-(3-methylbut-2-enyl)-3-(2-methylpropanoyl)bicyclo[3.2.1]oct-3-ene-2,8-dione

C21H30O5 — CID 10904546

IUPAC(1R,5R,7S)-4-hydroxy-7-(2-hydroxypropan-2-yl)-1-methyl-5-(3-methylbut-2-enyl)-3-(2-methylpropanoyl)bicyclo[3.2.1]oct-3-ene-2,8-dione
SMILESCC(C)=CC[C@@]12C[C@H](C(C)(C)O)[C@@](C)(C(=O)C(C(=O)C(C)C)=C1O)C2=O
InChIInChI=1S/C21H30O5/c1-11(2)8-9-21-10-13(19(5,6)26)20(7,18(21)25)16(23)14(17(21)24)15(22)12(3)4/h8,12-13,24,26H,9-10H2,1-7H3/t13-,20+,21-/m1/s1
InChIKeyUVFBUAOPELWPFA-HBUDHLSFSA-N
MW362.47 g/mol
LogP3.32
Rot. Bonds5

About (1R,5R,7S)-4-hydroxy-7-(2-hydroxypropan-2-yl)-1-methyl-5-(3-methylbut-2-enyl)-3-(2-methylpropanoyl)bicyclo[3.2.1]oct-3-ene-2,8-dione

(1R,5R,7S)-4-hydroxy-7-(2-hydroxypropan-2-yl)-1-methyl-5-(3-methylbut-2-enyl)-3-(2-methylpropanoyl)bicyclo[3.2.1]oct-3-ene-2,8-dione (PubChem CID 10904546) has the molecular formula C21H30O5 and a molecular weight of 362.47 g/mol. Its IUPAC name is (1R,5R,7S)-4-hydroxy-7-(2-hydroxypropan-2-yl)-1-methyl-5-(3-methylbut-2-enyl)-3-(2-methylpropanoyl)bicyclo[3.2.1]oct-3-ene-2,8-dione.

Molecular Properties

Compound Name(1R,5R,7S)-4-hydroxy-7-(2-hydroxypropan-2-yl)-1-methyl-5-(3-methylbut-2-enyl)-3-(2-methylpropanoyl)bicyclo[3.2.1]oct-3-ene-2,8-dione
PubChem CID10904546
Molecular FormulaC21H30O5
Molecular Weight362.47 g/mol
Exact Mass362.21
IUPAC Name(1R,5R,7S)-4-hydroxy-7-(2-hydroxypropan-2-yl)-1-methyl-5-(3-methylbut-2-enyl)-3-(2-methylpropanoyl)bicyclo[3.2.1]oct-3-ene-2,8-dione
SMILESCC(C)=CC[C@@]12C[C@H](C(C)(C)O)[C@@](C)(C(=O)C(C(=O)C(C)C)=C1O)C2=O
InChIInChI=1S/C21H30O5/c1-11(2)8-9-21-10-13(19(5,6)26)20(7,18(21)25)16(23)14(17(21)24)15(22)12(3)4/h8,12-13,24,26H,9-10H2,1-7H3/t13-,20+,21-/m1/s1
InChIKeyUVFBUAOPELWPFA-HBUDHLSFSA-N
XLogP3.32
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,5R,7S)-4-hydroxy-7-(2-hydroxypropan-2-yl)-1-methyl-5-(3-methylbut-2-enyl)-3-(2-methylpropanoyl)bicyclo[3.2.1]oct-3-ene-2,8-dione?
The IUPAC name of (1R,5R,7S)-4-hydroxy-7-(2-hydroxypropan-2-yl)-1-methyl-5-(3-methylbut-2-enyl)-3-(2-methylpropanoyl)bicyclo[3.2.1]oct-3-ene-2,8-dione (CID 10904546) is (1R,5R,7S)-4-hydroxy-7-(2-hydroxypropan-2-yl)-1-methyl-5-(3-methylbut-2-enyl)-3-(2-methylpropanoyl)bicyclo[3.2.1]oct-3-ene-2,8-dione.
What is the SMILES notation for (1R,5R,7S)-4-hydroxy-7-(2-hydroxypropan-2-yl)-1-methyl-5-(3-methylbut-2-enyl)-3-(2-methylpropanoyl)bicyclo[3.2.1]oct-3-ene-2,8-dione?
The canonical SMILES for (1R,5R,7S)-4-hydroxy-7-(2-hydroxypropan-2-yl)-1-methyl-5-(3-methylbut-2-enyl)-3-(2-methylpropanoyl)bicyclo[3.2.1]oct-3-ene-2,8-dione is CC(C)=CC[C@@]12C[C@H](C(C)(C)O)[C@@](C)(C(=O)C(C(=O)C(C)C)=C1O)C2=O.
What is the InChIKey of (1R,5R,7S)-4-hydroxy-7-(2-hydroxypropan-2-yl)-1-methyl-5-(3-methylbut-2-enyl)-3-(2-methylpropanoyl)bicyclo[3.2.1]oct-3-ene-2,8-dione?
The InChIKey is UVFBUAOPELWPFA-HBUDHLSFSA-N. The full InChI is InChI=1S/C21H30O5/c1-11(2)8-9-21-10-13(19(5,6)26)20(7,18(21)25)16(23)14(17(21)24)15(22)12(3)4/h8,12-13,24,26H,9-10H2,1-7H3/t13-,20+,21-/m1/s1.
What are the key properties of (1R,5R,7S)-4-hydroxy-7-(2-hydroxypropan-2-yl)-1-methyl-5-(3-methylbut-2-enyl)-3-(2-methylpropanoyl)bicyclo[3.2.1]oct-3-ene-2,8-dione?
(1R,5R,7S)-4-hydroxy-7-(2-hydroxypropan-2-yl)-1-methyl-5-(3-methylbut-2-enyl)-3-(2-methylpropanoyl)bicyclo[3.2.1]oct-3-ene-2,8-dione has a molecular weight of 362.47 g/mol, XLogP of 3.32, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R,7S)-4-hydroxy-7-(2-hydroxypropan-2-yl)-1-methyl-5-(3-methylbut-2-enyl)-3-(2-methylpropanoyl)bicyclo[3.2.1]oct-3-ene-2,8-dione is sourced from PubChem (CID 10904546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).