(1S,5S,6S)-4-hydroxy-6-(2-hydroxypropan-2-yl)-5-methyl-1-(3-methylbut-2-enyl)-3-(2-methylpropanoyl)bicyclo[3.2.1]oct-3-ene-2,8-dione

C21H30O5 — CID 135903342

IUPAC(1S,5S,6S)-4-hydroxy-6-(2-hydroxypropan-2-yl)-5-methyl-1-(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)(C1=O)C(O)=C(C(=O)C(C)C)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/h8,12-13,23,26H,9-10H2,1-7H3/t13-,20+,21-/m1/s1
InChIKeyDEOWOVIYMYREDM-HBUDHLSFSA-N
MW362.47 g/mol
LogP3.32
Rot. Bonds5

About (1S,5S,6S)-4-hydroxy-6-(2-hydroxypropan-2-yl)-5-methyl-1-(3-methylbut-2-enyl)-3-(2-methylpropanoyl)bicyclo[3.2.1]oct-3-ene-2,8-dione

(1S,5S,6S)-4-hydroxy-6-(2-hydroxypropan-2-yl)-5-methyl-1-(3-methylbut-2-enyl)-3-(2-methylpropanoyl)bicyclo[3.2.1]oct-3-ene-2,8-dione (PubChem CID 135903342) has the molecular formula C21H30O5 and a molecular weight of 362.47 g/mol. Its IUPAC name is (1S,5S,6S)-4-hydroxy-6-(2-hydroxypropan-2-yl)-5-methyl-1-(3-methylbut-2-enyl)-3-(2-methylpropanoyl)bicyclo[3.2.1]oct-3-ene-2,8-dione.

Molecular Properties

Compound Name(1S,5S,6S)-4-hydroxy-6-(2-hydroxypropan-2-yl)-5-methyl-1-(3-methylbut-2-enyl)-3-(2-methylpropanoyl)bicyclo[3.2.1]oct-3-ene-2,8-dione
PubChem CID135903342
Molecular FormulaC21H30O5
Molecular Weight362.47 g/mol
Exact Mass362.21
IUPAC Name(1S,5S,6S)-4-hydroxy-6-(2-hydroxypropan-2-yl)-5-methyl-1-(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)(C1=O)C(O)=C(C(=O)C(C)C)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/h8,12-13,23,26H,9-10H2,1-7H3/t13-,20+,21-/m1/s1
InChIKeyDEOWOVIYMYREDM-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 (1S,5S,6S)-4-hydroxy-6-(2-hydroxypropan-2-yl)-5-methyl-1-(3-methylbut-2-enyl)-3-(2-methylpropanoyl)bicyclo[3.2.1]oct-3-ene-2,8-dione?
The IUPAC name of (1S,5S,6S)-4-hydroxy-6-(2-hydroxypropan-2-yl)-5-methyl-1-(3-methylbut-2-enyl)-3-(2-methylpropanoyl)bicyclo[3.2.1]oct-3-ene-2,8-dione (CID 135903342) is (1S,5S,6S)-4-hydroxy-6-(2-hydroxypropan-2-yl)-5-methyl-1-(3-methylbut-2-enyl)-3-(2-methylpropanoyl)bicyclo[3.2.1]oct-3-ene-2,8-dione.
What is the SMILES notation for (1S,5S,6S)-4-hydroxy-6-(2-hydroxypropan-2-yl)-5-methyl-1-(3-methylbut-2-enyl)-3-(2-methylpropanoyl)bicyclo[3.2.1]oct-3-ene-2,8-dione?
The canonical SMILES for (1S,5S,6S)-4-hydroxy-6-(2-hydroxypropan-2-yl)-5-methyl-1-(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)(C1=O)C(O)=C(C(=O)C(C)C)C2=O.
What is the InChIKey of (1S,5S,6S)-4-hydroxy-6-(2-hydroxypropan-2-yl)-5-methyl-1-(3-methylbut-2-enyl)-3-(2-methylpropanoyl)bicyclo[3.2.1]oct-3-ene-2,8-dione?
The InChIKey is DEOWOVIYMYREDM-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/h8,12-13,23,26H,9-10H2,1-7H3/t13-,20+,21-/m1/s1.
What are the key properties of (1S,5S,6S)-4-hydroxy-6-(2-hydroxypropan-2-yl)-5-methyl-1-(3-methylbut-2-enyl)-3-(2-methylpropanoyl)bicyclo[3.2.1]oct-3-ene-2,8-dione?
(1S,5S,6S)-4-hydroxy-6-(2-hydroxypropan-2-yl)-5-methyl-1-(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 (1S,5S,6S)-4-hydroxy-6-(2-hydroxypropan-2-yl)-5-methyl-1-(3-methylbut-2-enyl)-3-(2-methylpropanoyl)bicyclo[3.2.1]oct-3-ene-2,8-dione is sourced from PubChem (CID 135903342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).