(1S,5S,7R)-4-hydroxy-5,8,8-trimethyl-1,7-bis(3-methylbut-2-enyl)-3-(2-methylpropanoyl)bicyclo[3.3.1]non-3-en-2-one

C26H40O3 — CID 44560008

IUPAC(1S,5S,7R)-4-hydroxy-5,8,8-trimethyl-1,7-bis(3-methylbut-2-enyl)-3-(2-methylpropanoyl)bicyclo[3.3.1]non-3-en-2-one
SMILESCC(C)=CC[C@@H]1C[C@@]2(C)C[C@](CC=C(C)C)(C(=O)C(C(=O)C(C)C)=C2O)C1(C)C
InChIInChI=1S/C26H40O3/c1-16(2)10-11-19-14-25(9)15-26(24(19,7)8,13-12-17(3)4)23(29)20(22(25)28)21(27)18(5)6/h10,12,18-19,28H,11,13-15H2,1-9H3/t19-,25+,26-/m1/s1
InChIKeyHIPRQPWMNBMKNC-JSRBVGTNSA-N
MW400.60 g/mol
LogP6.75
Rot. Bonds6

About (1S,5S,7R)-4-hydroxy-5,8,8-trimethyl-1,7-bis(3-methylbut-2-enyl)-3-(2-methylpropanoyl)bicyclo[3.3.1]non-3-en-2-one

(1S,5S,7R)-4-hydroxy-5,8,8-trimethyl-1,7-bis(3-methylbut-2-enyl)-3-(2-methylpropanoyl)bicyclo[3.3.1]non-3-en-2-one (PubChem CID 44560008) has the molecular formula C26H40O3 and a molecular weight of 400.60 g/mol. Its IUPAC name is (1S,5S,7R)-4-hydroxy-5,8,8-trimethyl-1,7-bis(3-methylbut-2-enyl)-3-(2-methylpropanoyl)bicyclo[3.3.1]non-3-en-2-one.

Molecular Properties

Compound Name(1S,5S,7R)-4-hydroxy-5,8,8-trimethyl-1,7-bis(3-methylbut-2-enyl)-3-(2-methylpropanoyl)bicyclo[3.3.1]non-3-en-2-one
PubChem CID44560008
Molecular FormulaC26H40O3
Molecular Weight400.60 g/mol
Exact Mass400.30
IUPAC Name(1S,5S,7R)-4-hydroxy-5,8,8-trimethyl-1,7-bis(3-methylbut-2-enyl)-3-(2-methylpropanoyl)bicyclo[3.3.1]non-3-en-2-one
SMILESCC(C)=CC[C@@H]1C[C@@]2(C)C[C@](CC=C(C)C)(C(=O)C(C(=O)C(C)C)=C2O)C1(C)C
InChIInChI=1S/C26H40O3/c1-16(2)10-11-19-14-25(9)15-26(24(19,7)8,13-12-17(3)4)23(29)20(22(25)28)21(27)18(5)6/h10,12,18-19,28H,11,13-15H2,1-9H3/t19-,25+,26-/m1/s1
InChIKeyHIPRQPWMNBMKNC-JSRBVGTNSA-N
XLogP6.75
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.60
LogP ≤ 56.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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 (1S,5S,7R)-4-hydroxy-5,8,8-trimethyl-1,7-bis(3-methylbut-2-enyl)-3-(2-methylpropanoyl)bicyclo[3.3.1]non-3-en-2-one?
The IUPAC name of (1S,5S,7R)-4-hydroxy-5,8,8-trimethyl-1,7-bis(3-methylbut-2-enyl)-3-(2-methylpropanoyl)bicyclo[3.3.1]non-3-en-2-one (CID 44560008) is (1S,5S,7R)-4-hydroxy-5,8,8-trimethyl-1,7-bis(3-methylbut-2-enyl)-3-(2-methylpropanoyl)bicyclo[3.3.1]non-3-en-2-one.
What is the SMILES notation for (1S,5S,7R)-4-hydroxy-5,8,8-trimethyl-1,7-bis(3-methylbut-2-enyl)-3-(2-methylpropanoyl)bicyclo[3.3.1]non-3-en-2-one?
The canonical SMILES for (1S,5S,7R)-4-hydroxy-5,8,8-trimethyl-1,7-bis(3-methylbut-2-enyl)-3-(2-methylpropanoyl)bicyclo[3.3.1]non-3-en-2-one is CC(C)=CC[C@@H]1C[C@@]2(C)C[C@](CC=C(C)C)(C(=O)C(C(=O)C(C)C)=C2O)C1(C)C.
What is the InChIKey of (1S,5S,7R)-4-hydroxy-5,8,8-trimethyl-1,7-bis(3-methylbut-2-enyl)-3-(2-methylpropanoyl)bicyclo[3.3.1]non-3-en-2-one?
The InChIKey is HIPRQPWMNBMKNC-JSRBVGTNSA-N. The full InChI is InChI=1S/C26H40O3/c1-16(2)10-11-19-14-25(9)15-26(24(19,7)8,13-12-17(3)4)23(29)20(22(25)28)21(27)18(5)6/h10,12,18-19,28H,11,13-15H2,1-9H3/t19-,25+,26-/m1/s1.
What are the key properties of (1S,5S,7R)-4-hydroxy-5,8,8-trimethyl-1,7-bis(3-methylbut-2-enyl)-3-(2-methylpropanoyl)bicyclo[3.3.1]non-3-en-2-one?
(1S,5S,7R)-4-hydroxy-5,8,8-trimethyl-1,7-bis(3-methylbut-2-enyl)-3-(2-methylpropanoyl)bicyclo[3.3.1]non-3-en-2-one has a molecular weight of 400.60 g/mol, XLogP of 6.75, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,7R)-4-hydroxy-5,8,8-trimethyl-1,7-bis(3-methylbut-2-enyl)-3-(2-methylpropanoyl)bicyclo[3.3.1]non-3-en-2-one is sourced from PubChem (CID 44560008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).