(1R,5R,7R)-4-hydroxy-8,8-dimethyl-7-(3-methylbut-2-enyl)-3-(2-methylpropanoyl)-1,5-bis(prop-2-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione

C26H36O4 — CID 171355544

IUPAC(1R,5R,7R)-4-hydroxy-8,8-dimethyl-7-(3-methylbut-2-enyl)-3-(2-methylpropanoyl)-1,5-bis(prop-2-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione
SMILESC=CC[C@@]12C[C@@H](CC=C(C)C)C(C)(C)[C@@](CC=C)(C(=O)C(C(=O)C(C)C)=C1O)C2=O
InChIInChI=1S/C26H36O4/c1-9-13-25-15-18(12-11-16(3)4)24(7,8)26(14-10-2,23(25)30)22(29)19(21(25)28)20(27)17(5)6/h9-11,17-18,28H,1-2,12-15H2,3-8H3/t18-,25-,26+/m1/s1
InChIKeyDBGHFWYOUHBTHH-IHMJZKOGSA-N
MW412.57 g/mol
LogP5.70
Rot. Bonds8

About (1R,5R,7R)-4-hydroxy-8,8-dimethyl-7-(3-methylbut-2-enyl)-3-(2-methylpropanoyl)-1,5-bis(prop-2-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione

(1R,5R,7R)-4-hydroxy-8,8-dimethyl-7-(3-methylbut-2-enyl)-3-(2-methylpropanoyl)-1,5-bis(prop-2-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione (PubChem CID 171355544) has the molecular formula C26H36O4 and a molecular weight of 412.57 g/mol. Its IUPAC name is (1R,5R,7R)-4-hydroxy-8,8-dimethyl-7-(3-methylbut-2-enyl)-3-(2-methylpropanoyl)-1,5-bis(prop-2-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione.

Molecular Properties

Compound Name(1R,5R,7R)-4-hydroxy-8,8-dimethyl-7-(3-methylbut-2-enyl)-3-(2-methylpropanoyl)-1,5-bis(prop-2-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione
PubChem CID171355544
Molecular FormulaC26H36O4
Molecular Weight412.57 g/mol
Exact Mass412.26
IUPAC Name(1R,5R,7R)-4-hydroxy-8,8-dimethyl-7-(3-methylbut-2-enyl)-3-(2-methylpropanoyl)-1,5-bis(prop-2-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione
SMILESC=CC[C@@]12C[C@@H](CC=C(C)C)C(C)(C)[C@@](CC=C)(C(=O)C(C(=O)C(C)C)=C1O)C2=O
InChIInChI=1S/C26H36O4/c1-9-13-25-15-18(12-11-16(3)4)24(7,8)26(14-10-2,23(25)30)22(29)19(21(25)28)20(27)17(5)6/h9-11,17-18,28H,1-2,12-15H2,3-8H3/t18-,25-,26+/m1/s1
InChIKeyDBGHFWYOUHBTHH-IHMJZKOGSA-N
XLogP5.70
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.57
LogP ≤ 55.70
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 (1R,5R,7R)-4-hydroxy-8,8-dimethyl-7-(3-methylbut-2-enyl)-3-(2-methylpropanoyl)-1,5-bis(prop-2-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione?
The IUPAC name of (1R,5R,7R)-4-hydroxy-8,8-dimethyl-7-(3-methylbut-2-enyl)-3-(2-methylpropanoyl)-1,5-bis(prop-2-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione (CID 171355544) is (1R,5R,7R)-4-hydroxy-8,8-dimethyl-7-(3-methylbut-2-enyl)-3-(2-methylpropanoyl)-1,5-bis(prop-2-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione.
What is the SMILES notation for (1R,5R,7R)-4-hydroxy-8,8-dimethyl-7-(3-methylbut-2-enyl)-3-(2-methylpropanoyl)-1,5-bis(prop-2-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione?
The canonical SMILES for (1R,5R,7R)-4-hydroxy-8,8-dimethyl-7-(3-methylbut-2-enyl)-3-(2-methylpropanoyl)-1,5-bis(prop-2-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione is C=CC[C@@]12C[C@@H](CC=C(C)C)C(C)(C)[C@@](CC=C)(C(=O)C(C(=O)C(C)C)=C1O)C2=O.
What is the InChIKey of (1R,5R,7R)-4-hydroxy-8,8-dimethyl-7-(3-methylbut-2-enyl)-3-(2-methylpropanoyl)-1,5-bis(prop-2-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione?
The InChIKey is DBGHFWYOUHBTHH-IHMJZKOGSA-N. The full InChI is InChI=1S/C26H36O4/c1-9-13-25-15-18(12-11-16(3)4)24(7,8)26(14-10-2,23(25)30)22(29)19(21(25)28)20(27)17(5)6/h9-11,17-18,28H,1-2,12-15H2,3-8H3/t18-,25-,26+/m1/s1.
What are the key properties of (1R,5R,7R)-4-hydroxy-8,8-dimethyl-7-(3-methylbut-2-enyl)-3-(2-methylpropanoyl)-1,5-bis(prop-2-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione?
(1R,5R,7R)-4-hydroxy-8,8-dimethyl-7-(3-methylbut-2-enyl)-3-(2-methylpropanoyl)-1,5-bis(prop-2-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione has a molecular weight of 412.57 g/mol, XLogP of 5.70, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R,7R)-4-hydroxy-8,8-dimethyl-7-(3-methylbut-2-enyl)-3-(2-methylpropanoyl)-1,5-bis(prop-2-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione is sourced from PubChem (CID 171355544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).