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

C24H32O4 — CID 171342253

IUPAC(1R,5R,7R)-3-acetyl-4-hydroxy-8,8-dimethyl-7-(3-methylbut-2-enyl)-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(C)=O)=C1O)C2=O
InChIInChI=1S/C24H32O4/c1-8-12-23-14-17(11-10-15(3)4)22(6,7)24(13-9-2,21(23)28)20(27)18(16(5)25)19(23)26/h8-10,17,26H,1-2,11-14H2,3-7H3/t17-,23-,24+/m1/s1
InChIKeyGZPHNJNYZJADIU-VEYWIMSWSA-N
MW384.52 g/mol
LogP5.07
Rot. Bonds7

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

(1R,5R,7R)-3-acetyl-4-hydroxy-8,8-dimethyl-7-(3-methylbut-2-enyl)-1,5-bis(prop-2-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione (PubChem CID 171342253) has the molecular formula C24H32O4 and a molecular weight of 384.52 g/mol. Its IUPAC name is (1R,5R,7R)-3-acetyl-4-hydroxy-8,8-dimethyl-7-(3-methylbut-2-enyl)-1,5-bis(prop-2-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione.

Molecular Properties

Compound Name(1R,5R,7R)-3-acetyl-4-hydroxy-8,8-dimethyl-7-(3-methylbut-2-enyl)-1,5-bis(prop-2-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione
PubChem CID171342253
Molecular FormulaC24H32O4
Molecular Weight384.52 g/mol
Exact Mass384.23
IUPAC Name(1R,5R,7R)-3-acetyl-4-hydroxy-8,8-dimethyl-7-(3-methylbut-2-enyl)-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(C)=O)=C1O)C2=O
InChIInChI=1S/C24H32O4/c1-8-12-23-14-17(11-10-15(3)4)22(6,7)24(13-9-2,21(23)28)20(27)18(16(5)25)19(23)26/h8-10,17,26H,1-2,11-14H2,3-7H3/t17-,23-,24+/m1/s1
InChIKeyGZPHNJNYZJADIU-VEYWIMSWSA-N
XLogP5.07
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.52
LogP ≤ 55.07
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)-3-acetyl-4-hydroxy-8,8-dimethyl-7-(3-methylbut-2-enyl)-1,5-bis(prop-2-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione?
The IUPAC name of (1R,5R,7R)-3-acetyl-4-hydroxy-8,8-dimethyl-7-(3-methylbut-2-enyl)-1,5-bis(prop-2-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione (CID 171342253) is (1R,5R,7R)-3-acetyl-4-hydroxy-8,8-dimethyl-7-(3-methylbut-2-enyl)-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)-3-acetyl-4-hydroxy-8,8-dimethyl-7-(3-methylbut-2-enyl)-1,5-bis(prop-2-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione?
The canonical SMILES for (1R,5R,7R)-3-acetyl-4-hydroxy-8,8-dimethyl-7-(3-methylbut-2-enyl)-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(C)=O)=C1O)C2=O.
What is the InChIKey of (1R,5R,7R)-3-acetyl-4-hydroxy-8,8-dimethyl-7-(3-methylbut-2-enyl)-1,5-bis(prop-2-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione?
The InChIKey is GZPHNJNYZJADIU-VEYWIMSWSA-N. The full InChI is InChI=1S/C24H32O4/c1-8-12-23-14-17(11-10-15(3)4)22(6,7)24(13-9-2,21(23)28)20(27)18(16(5)25)19(23)26/h8-10,17,26H,1-2,11-14H2,3-7H3/t17-,23-,24+/m1/s1.
What are the key properties of (1R,5R,7R)-3-acetyl-4-hydroxy-8,8-dimethyl-7-(3-methylbut-2-enyl)-1,5-bis(prop-2-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione?
(1R,5R,7R)-3-acetyl-4-hydroxy-8,8-dimethyl-7-(3-methylbut-2-enyl)-1,5-bis(prop-2-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione has a molecular weight of 384.52 g/mol, XLogP of 5.07, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R,7R)-3-acetyl-4-hydroxy-8,8-dimethyl-7-(3-methylbut-2-enyl)-1,5-bis(prop-2-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione is sourced from PubChem (CID 171342253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).