(4R,7R)-4,7-dimethyl-3-[(E)-2-phenylethenyl]-4,7-bis(prop-2-enyl)cyclohept-2-en-1-one

C23H28O — CID 162418398

IUPAC(4R,7R)-4,7-dimethyl-3-[(E)-2-phenylethenyl]-4,7-bis(prop-2-enyl)cyclohept-2-en-1-one
SMILESC=CC[C@@]1(C)CC[C@](C)(CC=C)C(/C=C/c2ccccc2)=CC1=O
InChIInChI=1S/C23H28O/c1-5-14-22(3)16-17-23(4,15-6-2)21(24)18-20(22)13-12-19-10-8-7-9-11-19/h5-13,18H,1-2,14-17H2,3-4H3/b13-12+/t22-,23-/m0/s1
InChIKeyCGUNRFXVHWJGOO-VMLKDKMFSA-N
MW320.48 g/mol
LogP6.15
Rot. Bonds6

About (4R,7R)-4,7-dimethyl-3-[(E)-2-phenylethenyl]-4,7-bis(prop-2-enyl)cyclohept-2-en-1-one

(4R,7R)-4,7-dimethyl-3-[(E)-2-phenylethenyl]-4,7-bis(prop-2-enyl)cyclohept-2-en-1-one (PubChem CID 162418398) has the molecular formula C23H28O and a molecular weight of 320.48 g/mol. Its IUPAC name is (4R,7R)-4,7-dimethyl-3-[(E)-2-phenylethenyl]-4,7-bis(prop-2-enyl)cyclohept-2-en-1-one.

Molecular Properties

Compound Name(4R,7R)-4,7-dimethyl-3-[(E)-2-phenylethenyl]-4,7-bis(prop-2-enyl)cyclohept-2-en-1-one
PubChem CID162418398
Molecular FormulaC23H28O
Molecular Weight320.48 g/mol
Exact Mass320.21
IUPAC Name(4R,7R)-4,7-dimethyl-3-[(E)-2-phenylethenyl]-4,7-bis(prop-2-enyl)cyclohept-2-en-1-one
SMILESC=CC[C@@]1(C)CC[C@](C)(CC=C)C(/C=C/c2ccccc2)=CC1=O
InChIInChI=1S/C23H28O/c1-5-14-22(3)16-17-23(4,15-6-2)21(24)18-20(22)13-12-19-10-8-7-9-11-19/h5-13,18H,1-2,14-17H2,3-4H3/b13-12+/t22-,23-/m0/s1
InChIKeyCGUNRFXVHWJGOO-VMLKDKMFSA-N
XLogP6.15
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.48
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4R,7R)-4,7-dimethyl-3-[(E)-2-phenylethenyl]-4,7-bis(prop-2-enyl)cyclohept-2-en-1-one?
The IUPAC name of (4R,7R)-4,7-dimethyl-3-[(E)-2-phenylethenyl]-4,7-bis(prop-2-enyl)cyclohept-2-en-1-one (CID 162418398) is (4R,7R)-4,7-dimethyl-3-[(E)-2-phenylethenyl]-4,7-bis(prop-2-enyl)cyclohept-2-en-1-one.
What is the SMILES notation for (4R,7R)-4,7-dimethyl-3-[(E)-2-phenylethenyl]-4,7-bis(prop-2-enyl)cyclohept-2-en-1-one?
The canonical SMILES for (4R,7R)-4,7-dimethyl-3-[(E)-2-phenylethenyl]-4,7-bis(prop-2-enyl)cyclohept-2-en-1-one is C=CC[C@@]1(C)CC[C@](C)(CC=C)C(/C=C/c2ccccc2)=CC1=O.
What is the InChIKey of (4R,7R)-4,7-dimethyl-3-[(E)-2-phenylethenyl]-4,7-bis(prop-2-enyl)cyclohept-2-en-1-one?
The InChIKey is CGUNRFXVHWJGOO-VMLKDKMFSA-N. The full InChI is InChI=1S/C23H28O/c1-5-14-22(3)16-17-23(4,15-6-2)21(24)18-20(22)13-12-19-10-8-7-9-11-19/h5-13,18H,1-2,14-17H2,3-4H3/b13-12+/t22-,23-/m0/s1.
What are the key properties of (4R,7R)-4,7-dimethyl-3-[(E)-2-phenylethenyl]-4,7-bis(prop-2-enyl)cyclohept-2-en-1-one?
(4R,7R)-4,7-dimethyl-3-[(E)-2-phenylethenyl]-4,7-bis(prop-2-enyl)cyclohept-2-en-1-one has a molecular weight of 320.48 g/mol, XLogP of 6.15, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,7R)-4,7-dimethyl-3-[(E)-2-phenylethenyl]-4,7-bis(prop-2-enyl)cyclohept-2-en-1-one is sourced from PubChem (CID 162418398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).