(3R,5S,7R)-10-hydroxy-4,4,7-trimethyl-9-(2-methylpropanoyl)-3-prop-1-en-2-yltricyclo[5.3.1.01,5]undec-9-ene-8,11-dione

C21H28O4 — CID 135436327

IUPAC(3R,5S,7R)-10-hydroxy-4,4,7-trimethyl-9-(2-methylpropanoyl)-3-prop-1-en-2-yltricyclo[5.3.1.01,5]undec-9-ene-8,11-dione
SMILESC=C(C)[C@H]1CC23C(=O)[C@@](C)(C[C@H]2C1(C)C)C(=O)C(C(=O)C(C)C)=C3O
InChIInChI=1S/C21H28O4/c1-10(2)12-8-21-13(19(12,5)6)9-20(7,18(21)25)16(23)14(17(21)24)15(22)11(3)4/h11-13,24H,1,8-9H2,2-7H3/t12-,13+,20+,21?/m1/s1
InChIKeyVPSKKVOYHJNEPR-AZSXHDHRSA-N
MW344.45 g/mol
LogP3.81
Rot. Bonds3

About (3R,5S,7R)-10-hydroxy-4,4,7-trimethyl-9-(2-methylpropanoyl)-3-prop-1-en-2-yltricyclo[5.3.1.01,5]undec-9-ene-8,11-dione

(3R,5S,7R)-10-hydroxy-4,4,7-trimethyl-9-(2-methylpropanoyl)-3-prop-1-en-2-yltricyclo[5.3.1.01,5]undec-9-ene-8,11-dione (PubChem CID 135436327) has the molecular formula C21H28O4 and a molecular weight of 344.45 g/mol. Its IUPAC name is (3R,5S,7R)-10-hydroxy-4,4,7-trimethyl-9-(2-methylpropanoyl)-3-prop-1-en-2-yltricyclo[5.3.1.01,5]undec-9-ene-8,11-dione.

Molecular Properties

Compound Name(3R,5S,7R)-10-hydroxy-4,4,7-trimethyl-9-(2-methylpropanoyl)-3-prop-1-en-2-yltricyclo[5.3.1.01,5]undec-9-ene-8,11-dione
PubChem CID135436327
Molecular FormulaC21H28O4
Molecular Weight344.45 g/mol
Exact Mass344.20
IUPAC Name(3R,5S,7R)-10-hydroxy-4,4,7-trimethyl-9-(2-methylpropanoyl)-3-prop-1-en-2-yltricyclo[5.3.1.01,5]undec-9-ene-8,11-dione
SMILESC=C(C)[C@H]1CC23C(=O)[C@@](C)(C[C@H]2C1(C)C)C(=O)C(C(=O)C(C)C)=C3O
InChIInChI=1S/C21H28O4/c1-10(2)12-8-21-13(19(12,5)6)9-20(7,18(21)25)16(23)14(17(21)24)15(22)11(3)4/h11-13,24H,1,8-9H2,2-7H3/t12-,13+,20+,21?/m1/s1
InChIKeyVPSKKVOYHJNEPR-AZSXHDHRSA-N
XLogP3.81
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.45
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 (3R,5S,7R)-10-hydroxy-4,4,7-trimethyl-9-(2-methylpropanoyl)-3-prop-1-en-2-yltricyclo[5.3.1.01,5]undec-9-ene-8,11-dione?
The IUPAC name of (3R,5S,7R)-10-hydroxy-4,4,7-trimethyl-9-(2-methylpropanoyl)-3-prop-1-en-2-yltricyclo[5.3.1.01,5]undec-9-ene-8,11-dione (CID 135436327) is (3R,5S,7R)-10-hydroxy-4,4,7-trimethyl-9-(2-methylpropanoyl)-3-prop-1-en-2-yltricyclo[5.3.1.01,5]undec-9-ene-8,11-dione.
What is the SMILES notation for (3R,5S,7R)-10-hydroxy-4,4,7-trimethyl-9-(2-methylpropanoyl)-3-prop-1-en-2-yltricyclo[5.3.1.01,5]undec-9-ene-8,11-dione?
The canonical SMILES for (3R,5S,7R)-10-hydroxy-4,4,7-trimethyl-9-(2-methylpropanoyl)-3-prop-1-en-2-yltricyclo[5.3.1.01,5]undec-9-ene-8,11-dione is C=C(C)[C@H]1CC23C(=O)[C@@](C)(C[C@H]2C1(C)C)C(=O)C(C(=O)C(C)C)=C3O.
What is the InChIKey of (3R,5S,7R)-10-hydroxy-4,4,7-trimethyl-9-(2-methylpropanoyl)-3-prop-1-en-2-yltricyclo[5.3.1.01,5]undec-9-ene-8,11-dione?
The InChIKey is VPSKKVOYHJNEPR-AZSXHDHRSA-N. The full InChI is InChI=1S/C21H28O4/c1-10(2)12-8-21-13(19(12,5)6)9-20(7,18(21)25)16(23)14(17(21)24)15(22)11(3)4/h11-13,24H,1,8-9H2,2-7H3/t12-,13+,20+,21?/m1/s1.
What are the key properties of (3R,5S,7R)-10-hydroxy-4,4,7-trimethyl-9-(2-methylpropanoyl)-3-prop-1-en-2-yltricyclo[5.3.1.01,5]undec-9-ene-8,11-dione?
(3R,5S,7R)-10-hydroxy-4,4,7-trimethyl-9-(2-methylpropanoyl)-3-prop-1-en-2-yltricyclo[5.3.1.01,5]undec-9-ene-8,11-dione has a molecular weight of 344.45 g/mol, XLogP of 3.81, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S,7R)-10-hydroxy-4,4,7-trimethyl-9-(2-methylpropanoyl)-3-prop-1-en-2-yltricyclo[5.3.1.01,5]undec-9-ene-8,11-dione is sourced from PubChem (CID 135436327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).