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

C22H30O4 — CID 135511990

IUPAC(3S,5S,7R)-10-hydroxy-4,4,7-trimethyl-9-(2-methylbutanoyl)-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)CC)=C3O
InChIInChI=1S/C22H30O4/c1-8-12(4)16(23)15-17(24)21(7)10-14-20(5,6)13(11(2)3)9-22(14,18(15)25)19(21)26/h12-14,25H,2,8-10H2,1,3-7H3/t12?,13-,14-,21-,22?/m0/s1
InChIKeyTZUMPSGMPXZTHQ-KMGGUHKOSA-N
MW358.48 g/mol
LogP4.20
Rot. Bonds4

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

(3S,5S,7R)-10-hydroxy-4,4,7-trimethyl-9-(2-methylbutanoyl)-3-prop-1-en-2-yltricyclo[5.3.1.01,5]undec-9-ene-8,11-dione (PubChem CID 135511990) has the molecular formula C22H30O4 and a molecular weight of 358.48 g/mol. Its IUPAC name is (3S,5S,7R)-10-hydroxy-4,4,7-trimethyl-9-(2-methylbutanoyl)-3-prop-1-en-2-yltricyclo[5.3.1.01,5]undec-9-ene-8,11-dione.

Molecular Properties

Compound Name(3S,5S,7R)-10-hydroxy-4,4,7-trimethyl-9-(2-methylbutanoyl)-3-prop-1-en-2-yltricyclo[5.3.1.01,5]undec-9-ene-8,11-dione
PubChem CID135511990
Molecular FormulaC22H30O4
Molecular Weight358.48 g/mol
Exact Mass358.21
IUPAC Name(3S,5S,7R)-10-hydroxy-4,4,7-trimethyl-9-(2-methylbutanoyl)-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)CC)=C3O
InChIInChI=1S/C22H30O4/c1-8-12(4)16(23)15-17(24)21(7)10-14-20(5,6)13(11(2)3)9-22(14,18(15)25)19(21)26/h12-14,25H,2,8-10H2,1,3-7H3/t12?,13-,14-,21-,22?/m0/s1
InChIKeyTZUMPSGMPXZTHQ-KMGGUHKOSA-N
XLogP4.20
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.48
LogP ≤ 54.20
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 (3S,5S,7R)-10-hydroxy-4,4,7-trimethyl-9-(2-methylbutanoyl)-3-prop-1-en-2-yltricyclo[5.3.1.01,5]undec-9-ene-8,11-dione?
The IUPAC name of (3S,5S,7R)-10-hydroxy-4,4,7-trimethyl-9-(2-methylbutanoyl)-3-prop-1-en-2-yltricyclo[5.3.1.01,5]undec-9-ene-8,11-dione (CID 135511990) is (3S,5S,7R)-10-hydroxy-4,4,7-trimethyl-9-(2-methylbutanoyl)-3-prop-1-en-2-yltricyclo[5.3.1.01,5]undec-9-ene-8,11-dione.
What is the SMILES notation for (3S,5S,7R)-10-hydroxy-4,4,7-trimethyl-9-(2-methylbutanoyl)-3-prop-1-en-2-yltricyclo[5.3.1.01,5]undec-9-ene-8,11-dione?
The canonical SMILES for (3S,5S,7R)-10-hydroxy-4,4,7-trimethyl-9-(2-methylbutanoyl)-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)CC)=C3O.
What is the InChIKey of (3S,5S,7R)-10-hydroxy-4,4,7-trimethyl-9-(2-methylbutanoyl)-3-prop-1-en-2-yltricyclo[5.3.1.01,5]undec-9-ene-8,11-dione?
The InChIKey is TZUMPSGMPXZTHQ-KMGGUHKOSA-N. The full InChI is InChI=1S/C22H30O4/c1-8-12(4)16(23)15-17(24)21(7)10-14-20(5,6)13(11(2)3)9-22(14,18(15)25)19(21)26/h12-14,25H,2,8-10H2,1,3-7H3/t12?,13-,14-,21-,22?/m0/s1.
What are the key properties of (3S,5S,7R)-10-hydroxy-4,4,7-trimethyl-9-(2-methylbutanoyl)-3-prop-1-en-2-yltricyclo[5.3.1.01,5]undec-9-ene-8,11-dione?
(3S,5S,7R)-10-hydroxy-4,4,7-trimethyl-9-(2-methylbutanoyl)-3-prop-1-en-2-yltricyclo[5.3.1.01,5]undec-9-ene-8,11-dione has a molecular weight of 358.48 g/mol, XLogP of 4.20, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S,7R)-10-hydroxy-4,4,7-trimethyl-9-(2-methylbutanoyl)-3-prop-1-en-2-yltricyclo[5.3.1.01,5]undec-9-ene-8,11-dione is sourced from PubChem (CID 135511990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).