(1S,5S,8S)-5-hydroxy-8-(4-hydroxyphenyl)-1-(3-methylbut-2-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione

C20H22O4 — CID 11067365

IUPAC(1S,5S,8S)-5-hydroxy-8-(4-hydroxyphenyl)-1-(3-methylbut-2-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione
SMILESCC(C)=CC[C@@]12C(=O)C=C[C@@](O)(CC[C@H]1c1ccc(O)cc1)C2=O
InChIInChI=1S/C20H22O4/c1-13(2)7-12-20-16(14-3-5-15(21)6-4-14)8-10-19(24,18(20)23)11-9-17(20)22/h3-7,9,11,16,21,24H,8,10,12H2,1-2H3/t16-,19-,20-/m0/s1
InChIKeyLDQGHYBYTNQNFR-VDGAXYAQSA-N
MW326.39 g/mol
LogP3.05
Rot. Bonds3

About (1S,5S,8S)-5-hydroxy-8-(4-hydroxyphenyl)-1-(3-methylbut-2-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione

(1S,5S,8S)-5-hydroxy-8-(4-hydroxyphenyl)-1-(3-methylbut-2-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione (PubChem CID 11067365) has the molecular formula C20H22O4 and a molecular weight of 326.39 g/mol. Its IUPAC name is (1S,5S,8S)-5-hydroxy-8-(4-hydroxyphenyl)-1-(3-methylbut-2-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione.

Molecular Properties

Compound Name(1S,5S,8S)-5-hydroxy-8-(4-hydroxyphenyl)-1-(3-methylbut-2-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione
PubChem CID11067365
Molecular FormulaC20H22O4
Molecular Weight326.39 g/mol
Exact Mass326.15
IUPAC Name(1S,5S,8S)-5-hydroxy-8-(4-hydroxyphenyl)-1-(3-methylbut-2-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione
SMILESCC(C)=CC[C@@]12C(=O)C=C[C@@](O)(CC[C@H]1c1ccc(O)cc1)C2=O
InChIInChI=1S/C20H22O4/c1-13(2)7-12-20-16(14-3-5-15(21)6-4-14)8-10-19(24,18(20)23)11-9-17(20)22/h3-7,9,11,16,21,24H,8,10,12H2,1-2H3/t16-,19-,20-/m0/s1
InChIKeyLDQGHYBYTNQNFR-VDGAXYAQSA-N
XLogP3.05
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.39
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,5S,8S)-5-hydroxy-8-(4-hydroxyphenyl)-1-(3-methylbut-2-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione?
The IUPAC name of (1S,5S,8S)-5-hydroxy-8-(4-hydroxyphenyl)-1-(3-methylbut-2-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione (CID 11067365) is (1S,5S,8S)-5-hydroxy-8-(4-hydroxyphenyl)-1-(3-methylbut-2-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione.
What is the SMILES notation for (1S,5S,8S)-5-hydroxy-8-(4-hydroxyphenyl)-1-(3-methylbut-2-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione?
The canonical SMILES for (1S,5S,8S)-5-hydroxy-8-(4-hydroxyphenyl)-1-(3-methylbut-2-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione is CC(C)=CC[C@@]12C(=O)C=C[C@@](O)(CC[C@H]1c1ccc(O)cc1)C2=O.
What is the InChIKey of (1S,5S,8S)-5-hydroxy-8-(4-hydroxyphenyl)-1-(3-methylbut-2-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione?
The InChIKey is LDQGHYBYTNQNFR-VDGAXYAQSA-N. The full InChI is InChI=1S/C20H22O4/c1-13(2)7-12-20-16(14-3-5-15(21)6-4-14)8-10-19(24,18(20)23)11-9-17(20)22/h3-7,9,11,16,21,24H,8,10,12H2,1-2H3/t16-,19-,20-/m0/s1.
What are the key properties of (1S,5S,8S)-5-hydroxy-8-(4-hydroxyphenyl)-1-(3-methylbut-2-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione?
(1S,5S,8S)-5-hydroxy-8-(4-hydroxyphenyl)-1-(3-methylbut-2-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione has a molecular weight of 326.39 g/mol, XLogP of 3.05, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,8S)-5-hydroxy-8-(4-hydroxyphenyl)-1-(3-methylbut-2-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione is sourced from PubChem (CID 11067365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).